From 8c048594b4a5457d95df902e9ffb89884abb4137 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Thu, 15 May 2025 13:39:39 -0500 Subject: [PATCH 01/47] Unify code branding (#26) --- .github/workflows/package_and_test.yml | 4 ++-- .gitignore | 2 +- README.md | 20 +++++++++--------- .../StateMachine.py | 0 {efmcalculator => efmcalculator2}/__init__.py | 0 {efmcalculator => efmcalculator2}/cli.py | 2 +- .../constants.py | 0 .../data/__init__.py | 0 .../data/gam_df.csv | 0 .../ingest/EFMSequence.py | 0 .../ingest/__init__.py | 0 .../ingest/bad_state_mitigation.py | 0 .../ingest/parse_inputs.py | 0 .../pipeline/__init__.py | 0 .../pipeline/classify_srs_rmd.py | 0 .../pipeline/classify_ssr.py | 0 .../pipeline/detection_strats.py | 0 .../pipeline/features.py | 0 .../pipeline/filtering.py | 0 .../pipeline/mutation_rates.py | 2 +- .../pipeline/post_process.py | 0 .../pipeline/primary_pipeline.py | 0 .../pipeline/subsequence_curation.py | 0 .../utilities.py | 0 .../webapp/SequenceState.py | 0 .../webapp/__init__.py | 0 .../webapp/assets/favicon.ico | Bin .../webapp/assets/html_template.html | 2 +- .../webapp/assets/stylesheet.css | 0 .../webapp/assets/tombstone.ai | 0 .../webapp/assets/tombstone.svg | 0 .../webapp/bokeh_plot.py | 0 .../webapp/bootstrap_streamlit.py | 2 +- .../webapp/vis_utils.py | 0 .../webapp/webapp.py | 0 pyproject.toml | 13 +++++++----- tests/test_efm2.py | 16 +++++++------- 37 files changed, 33 insertions(+), 30 deletions(-) rename {efmcalculator => efmcalculator2}/StateMachine.py (100%) rename {efmcalculator => efmcalculator2}/__init__.py (100%) rename {efmcalculator => efmcalculator2}/cli.py (98%) rename {efmcalculator => efmcalculator2}/constants.py (100%) rename {efmcalculator => efmcalculator2}/data/__init__.py (100%) rename {efmcalculator => efmcalculator2}/data/gam_df.csv (100%) rename {efmcalculator => efmcalculator2}/ingest/EFMSequence.py (100%) rename {efmcalculator => efmcalculator2}/ingest/__init__.py (100%) rename {efmcalculator => efmcalculator2}/ingest/bad_state_mitigation.py (100%) rename {efmcalculator => efmcalculator2}/ingest/parse_inputs.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/__init__.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/classify_srs_rmd.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/classify_ssr.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/detection_strats.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/features.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/filtering.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/mutation_rates.py (99%) rename {efmcalculator => efmcalculator2}/pipeline/post_process.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/primary_pipeline.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/subsequence_curation.py (100%) rename {efmcalculator => efmcalculator2}/utilities.py (100%) rename {efmcalculator => efmcalculator2}/webapp/SequenceState.py (100%) rename {efmcalculator => efmcalculator2}/webapp/__init__.py (100%) rename {efmcalculator => efmcalculator2}/webapp/assets/favicon.ico (100%) rename {efmcalculator => efmcalculator2}/webapp/assets/html_template.html (96%) rename {efmcalculator => efmcalculator2}/webapp/assets/stylesheet.css (100%) rename {efmcalculator => efmcalculator2}/webapp/assets/tombstone.ai (100%) rename {efmcalculator => efmcalculator2}/webapp/assets/tombstone.svg (100%) rename {efmcalculator => efmcalculator2}/webapp/bokeh_plot.py (100%) rename {efmcalculator => efmcalculator2}/webapp/bootstrap_streamlit.py (79%) rename {efmcalculator => efmcalculator2}/webapp/vis_utils.py (100%) rename {efmcalculator => efmcalculator2}/webapp/webapp.py (100%) diff --git a/.github/workflows/package_and_test.yml b/.github/workflows/package_and_test.yml index c550e9e..3b1a766 100644 --- a/.github/workflows/package_and_test.yml +++ b/.github/workflows/package_and_test.yml @@ -28,10 +28,10 @@ jobs: with: python-version: 3.12 - - name: install efmcalculator + - name: install efmcalculator2 run: | pip install ./ - - name: test efmcalculator + - name: test efmcalculator2 run: | python -m unittest diff --git a/.gitignore b/.gitignore index 3c84b57..8049a45 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,5 @@ # Auto-generated files -efmcalculator/_version.py +efmcalculator2/_version.py # Byte-compiled / optimized / DLL files __pycache__/ diff --git a/README.md b/README.md index d0e33ea..4978b59 100644 --- a/README.md +++ b/README.md @@ -1,8 +1,8 @@ -[![Status](https://github.com/barricklab/efm-calculator2/actions/workflows/package_and_test.yml/badge.svg)](https://github.com/barricklab/efm-calculator2/actions/workflows/package_and_test.yml) +[![Stantus](https://github.com/barricklab/efmcalculator2/actions/workflows/package_and_test.yml/badge.svg)](https://github.com/barricklab/efmcalculator2/actions/workflows/package_and_test.yml) -`efmcalculator` is a Python package or web tool for detecting mutational hotspots. It predicts the mutation rates associated with each hotspot and combines them into a relative instability score. These hotspots include simple sequence repeats, repeat mediated deletions, and short repeat sequences. This code updates and improves upon the last version of the [EFM calculator](https://github.com/barricklab/efm-calculator). +`efmcalculator2` is a Python package or web tool for detecting mutational hotspots. It predicts the mutation rates associated with each hotspot and combines them into a relative instability score. These hotspots include simple sequence repeats, repeat mediated deletions, and short repeat sequences. This code updates and improves upon the last version of the [EFM calculator](https://github.com/barricklab/efm-calculator). -`efmcalculator` supports multifasta, genbank, or csv files as input and accepts parameters from the command line. It also supports the scanning of both linear and circular sequences. It defaults to a pairwise comparison strategy (all occurrences of a repeat are compared with all other occurrences), but it also contains an option for a linear comparison strategy (each occurrence of a repeat is only compared with the next occurrence in the sequence) to accelerate the analysis of large sequences. +`efmcalculator2` supports multifasta, genbank, or csv files as input and accepts parameters from the command line. It also supports the scanning of both linear and circular sequences. It defaults to a pairwise comparison strategy (all occurrences of a repeat are compared with all other occurrences), but it also contains an option for a linear comparison strategy (each occurrence of a repeat is only compared with the next occurrence in the sequence) to accelerate the analysis of large sequences. # Installation @@ -10,7 +10,7 @@ The EFM Calculator can be accessed as a free web tool at efm2-beta.streamlit.app It can be installed and run locally below without such base restriction. ## From pip: -`pip install efmcalculator` or clone this repository and `pip install ./` from the root of the repository. +`pip install efmcalculator2` or clone this repository and `pip install ./` from the root of the repository. # Command Line Usage - -h: help @@ -24,17 +24,17 @@ It can be installed and run locally below without such base restriction. - -v: verbose. 0 (silent), 1 (basic information), 2 (debug) - --summary: saves only aggrigate results, useful for very tall inputs -Print efmcalculator help: +Print efmcalculator2 help: ``` -efmcalculator -h +efmcalculator2 -h ``` -Run efmcalculator on all sequences in a FASTA file using the pairwise strategy and print output to csv files within an output folder: +Run efmcalculator2 on all sequences in a FASTA file using the pairwise strategy and print output to csv files within an output folder: ``` -efmcalculator -i “input.fasta” -o “output_folder” +efmcalculator2 -i “input.fasta” -o “output_folder” ``` -Run efmcalculator on all sequences in a FASTA file, outputing to the folder output_folder, while treating the input as circular, searching with a linear pattern, and printing debug information: +Run efmcalculator2 on all sequences in a FASTA file, outputing to the folder output_folder, while treating the input as circular, searching with a linear pattern, and printing debug information: ``` -efmcalculator -i “input.fasta” -o “output_folder” -c -s “linear” -v 2 +efmcalculator2 -i “input.fasta” -o “output_folder” -c -s “linear” -v 2 ``` diff --git a/efmcalculator/StateMachine.py b/efmcalculator2/StateMachine.py similarity index 100% rename from efmcalculator/StateMachine.py rename to efmcalculator2/StateMachine.py diff --git a/efmcalculator/__init__.py b/efmcalculator2/__init__.py similarity index 100% rename from efmcalculator/__init__.py rename to efmcalculator2/__init__.py diff --git a/efmcalculator/cli.py b/efmcalculator2/cli.py similarity index 98% rename from efmcalculator/cli.py rename to efmcalculator2/cli.py index cb56062..32c86b8 100644 --- a/efmcalculator/cli.py +++ b/efmcalculator2/cli.py @@ -234,7 +234,7 @@ def main(): t_min, t_sec = divmod(t_sec, 60) t_hour, t_min = divmod(t_min, 60) logger.info( - f"EFMCalculator completed in {t_hour:02d}h:{t_min:02d}m:{t_sec:02d}s:{t_msec:02d}ms" + f"EFMCalculator2 completed in {t_hour:02d}h:{t_min:02d}m:{t_sec:02d}s:{t_msec:02d}ms" ) if __name__ == "__main__": diff --git a/efmcalculator/constants.py b/efmcalculator2/constants.py similarity index 100% rename from efmcalculator/constants.py rename to efmcalculator2/constants.py diff --git a/efmcalculator/data/__init__.py b/efmcalculator2/data/__init__.py similarity index 100% rename from efmcalculator/data/__init__.py rename to efmcalculator2/data/__init__.py diff --git a/efmcalculator/data/gam_df.csv b/efmcalculator2/data/gam_df.csv similarity index 100% rename from efmcalculator/data/gam_df.csv rename to efmcalculator2/data/gam_df.csv diff --git a/efmcalculator/ingest/EFMSequence.py b/efmcalculator2/ingest/EFMSequence.py similarity index 100% rename from efmcalculator/ingest/EFMSequence.py rename to efmcalculator2/ingest/EFMSequence.py diff --git a/efmcalculator/ingest/__init__.py b/efmcalculator2/ingest/__init__.py similarity index 100% rename from efmcalculator/ingest/__init__.py rename to efmcalculator2/ingest/__init__.py diff --git a/efmcalculator/ingest/bad_state_mitigation.py b/efmcalculator2/ingest/bad_state_mitigation.py similarity index 100% rename from efmcalculator/ingest/bad_state_mitigation.py rename to efmcalculator2/ingest/bad_state_mitigation.py diff --git a/efmcalculator/ingest/parse_inputs.py b/efmcalculator2/ingest/parse_inputs.py similarity index 100% rename from efmcalculator/ingest/parse_inputs.py rename to efmcalculator2/ingest/parse_inputs.py diff --git a/efmcalculator/pipeline/__init__.py b/efmcalculator2/pipeline/__init__.py similarity index 100% rename from efmcalculator/pipeline/__init__.py rename to efmcalculator2/pipeline/__init__.py diff --git a/efmcalculator/pipeline/classify_srs_rmd.py b/efmcalculator2/pipeline/classify_srs_rmd.py similarity index 100% rename from efmcalculator/pipeline/classify_srs_rmd.py rename to efmcalculator2/pipeline/classify_srs_rmd.py diff --git a/efmcalculator/pipeline/classify_ssr.py b/efmcalculator2/pipeline/classify_ssr.py similarity index 100% rename from efmcalculator/pipeline/classify_ssr.py rename to efmcalculator2/pipeline/classify_ssr.py diff --git a/efmcalculator/pipeline/detection_strats.py b/efmcalculator2/pipeline/detection_strats.py similarity index 100% rename from efmcalculator/pipeline/detection_strats.py rename to efmcalculator2/pipeline/detection_strats.py diff --git a/efmcalculator/pipeline/features.py b/efmcalculator2/pipeline/features.py similarity index 100% rename from efmcalculator/pipeline/features.py rename to efmcalculator2/pipeline/features.py diff --git a/efmcalculator/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py similarity index 100% rename from efmcalculator/pipeline/filtering.py rename to efmcalculator2/pipeline/filtering.py diff --git a/efmcalculator/pipeline/mutation_rates.py b/efmcalculator2/pipeline/mutation_rates.py similarity index 99% rename from efmcalculator/pipeline/mutation_rates.py rename to efmcalculator2/pipeline/mutation_rates.py index 165d8af..0dfa1b5 100644 --- a/efmcalculator/pipeline/mutation_rates.py +++ b/efmcalculator2/pipeline/mutation_rates.py @@ -4,7 +4,7 @@ from ..constants import SUB_RATE try: - gam_result_filepath = filepath = os.path.dirname(sys.modules['efmcalculator'].__file__)+'/data/gam_df.csv' + gam_result_filepath = filepath = os.path.dirname(sys.modules['efmcalculator2'].__file__)+'/data/gam_df.csv' except e: print("Error while loading gam results") exit(1) diff --git a/efmcalculator/pipeline/post_process.py b/efmcalculator2/pipeline/post_process.py similarity index 100% rename from efmcalculator/pipeline/post_process.py rename to efmcalculator2/pipeline/post_process.py diff --git a/efmcalculator/pipeline/primary_pipeline.py b/efmcalculator2/pipeline/primary_pipeline.py similarity index 100% rename from efmcalculator/pipeline/primary_pipeline.py rename to efmcalculator2/pipeline/primary_pipeline.py diff --git a/efmcalculator/pipeline/subsequence_curation.py b/efmcalculator2/pipeline/subsequence_curation.py similarity index 100% rename from efmcalculator/pipeline/subsequence_curation.py rename to efmcalculator2/pipeline/subsequence_curation.py diff --git a/efmcalculator/utilities.py b/efmcalculator2/utilities.py similarity index 100% rename from efmcalculator/utilities.py rename to efmcalculator2/utilities.py diff --git a/efmcalculator/webapp/SequenceState.py b/efmcalculator2/webapp/SequenceState.py similarity index 100% rename from efmcalculator/webapp/SequenceState.py rename to efmcalculator2/webapp/SequenceState.py diff --git a/efmcalculator/webapp/__init__.py b/efmcalculator2/webapp/__init__.py similarity index 100% rename from efmcalculator/webapp/__init__.py rename to efmcalculator2/webapp/__init__.py diff --git a/efmcalculator/webapp/assets/favicon.ico b/efmcalculator2/webapp/assets/favicon.ico similarity index 100% rename from efmcalculator/webapp/assets/favicon.ico rename to efmcalculator2/webapp/assets/favicon.ico diff --git a/efmcalculator/webapp/assets/html_template.html b/efmcalculator2/webapp/assets/html_template.html similarity index 96% rename from efmcalculator/webapp/assets/html_template.html rename to efmcalculator2/webapp/assets/html_template.html index 673f2ee..86419c0 100644 --- a/efmcalculator/webapp/assets/html_template.html +++ b/efmcalculator2/webapp/assets/html_template.html @@ -4,7 +4,7 @@ - EFMCalculator Results + EFMCalculator2 Results diff --git a/efmcalculator/webapp/assets/stylesheet.css b/efmcalculator2/webapp/assets/stylesheet.css similarity index 100% rename from efmcalculator/webapp/assets/stylesheet.css rename to efmcalculator2/webapp/assets/stylesheet.css diff --git a/efmcalculator/webapp/assets/tombstone.ai b/efmcalculator2/webapp/assets/tombstone.ai similarity index 100% rename from efmcalculator/webapp/assets/tombstone.ai rename to efmcalculator2/webapp/assets/tombstone.ai diff --git a/efmcalculator/webapp/assets/tombstone.svg b/efmcalculator2/webapp/assets/tombstone.svg similarity index 100% rename from efmcalculator/webapp/assets/tombstone.svg rename to efmcalculator2/webapp/assets/tombstone.svg diff --git a/efmcalculator/webapp/bokeh_plot.py b/efmcalculator2/webapp/bokeh_plot.py similarity index 100% rename from efmcalculator/webapp/bokeh_plot.py rename to efmcalculator2/webapp/bokeh_plot.py diff --git a/efmcalculator/webapp/bootstrap_streamlit.py b/efmcalculator2/webapp/bootstrap_streamlit.py similarity index 79% rename from efmcalculator/webapp/bootstrap_streamlit.py rename to efmcalculator2/webapp/bootstrap_streamlit.py index 4ca5371..cb732d2 100644 --- a/efmcalculator/webapp/bootstrap_streamlit.py +++ b/efmcalculator2/webapp/bootstrap_streamlit.py @@ -1,6 +1,6 @@ import subprocess -from efmcalculator import run_webapp +from efmcalculator2 import run_webapp def bootstrap_streamlit(): diff --git a/efmcalculator/webapp/vis_utils.py b/efmcalculator2/webapp/vis_utils.py similarity index 100% rename from efmcalculator/webapp/vis_utils.py rename to efmcalculator2/webapp/vis_utils.py diff --git a/efmcalculator/webapp/webapp.py b/efmcalculator2/webapp/webapp.py similarity index 100% rename from efmcalculator/webapp/webapp.py rename to efmcalculator2/webapp/webapp.py diff --git a/pyproject.toml b/pyproject.toml index b808dd2..9c0e4c3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,7 +3,7 @@ requires = ["setuptools>=64", "setuptools-scm>=8"] build-backend = "setuptools.build_meta" [project] -name = "EFMCalculator" +name = "EFMCalculator2" authors = [ { name = "croots", email = "croots@utexas.edu" }, { name = "coolbears", email = "sld3379@utexas.edu" }, @@ -60,13 +60,16 @@ Documentation = "https://github.com/barricklab/efmc-alculator2" Issues = "https://github.com/barricklab/efm-calculator2/issues" [project.scripts] -efmcalculator = "efmcalculator.cli:main" -efmcalculator-webapp = "efmcalculator.webapp.bootstrap_streamlit:bootstrap_streamlit" +efmcalculator2 = "efmcalculator2.cli:main" +efmcalculator2-webapp = "efmcalculator2.webapp.bootstrap_streamlit:bootstrap_streamlit" +efmcalculator = "efmcalculator2.cli:main" +efmcalculator-webapp = "efmcalculator2.webapp.bootstrap_streamlit:bootstrap_streamlit" + [tool.setuptools] -packages = ["efmcalculator"] +packages = ["efmcalculator2"] [tool.setuptools_scm] -version_file = "efmcalculator/_version.py" +version_file = "efmcalculator2/_version.py" version_scheme = "post-release" local_scheme = "no-local-version" diff --git a/tests/test_efm2.py b/tests/test_efm2.py index e5aafdd..3d125ea 100644 --- a/tests/test_efm2.py +++ b/tests/test_efm2.py @@ -6,13 +6,13 @@ import csv import shutil import pathlib -import efmcalculator +import efmcalculator2 import Bio.SeqIO as SeqIO import polars as pl -import efmcalculator +import efmcalculator2 from itertools import chain -from efmcalculator.ingest.bad_state_mitigation import detect_special_cases +from efmcalculator2.ingest.bad_state_mitigation import detect_special_cases THIS_DIR = os.path.dirname(os.path.abspath(__file__)) output_directory_path = os.path.join(THIS_DIR) @@ -64,9 +64,9 @@ def test_unit_run_complete_wo_errors(self): print("Test: Run complete without errors") L6_10_plasmid = output_directory_path + "/../examples/1_L6-10_plasmid.gb" L6_10_plasmid = pathlib.Path(L6_10_plasmid) - L6_10_plasmid = efmcalculator.ingest.parse_file(L6_10_plasmid) + L6_10_plasmid = efmcalculator2.ingest.parse_file(L6_10_plasmid) inseqs = list() - statemachine = efmcalculator.StateMachine.StateMachine() + statemachine = efmcalculator2.StateMachine.StateMachine() statemachine.import_sequences(inseqs) for seqobject in statemachine.user_sequences.values(): seqobject.call_predictions() @@ -98,8 +98,8 @@ def test_unit_filtering_ssr(self): if not is_circular: should_exist += ["T", "CA"] - ssr_df, _, _ = efmcalculator.predict(test_sequence, "pairwise", is_circular) - ssr_df = efmcalculator.pipeline.filtering.filter_ssrs(ssr_df, len(test_sequence), is_circular) + ssr_df, _, _ = efmcalculator2.predict(test_sequence, "pairwise", is_circular) + ssr_df = efmcalculator2.pipeline.filtering.filter_ssrs(ssr_df, len(test_sequence), is_circular) ssr_df = ssr_df.with_columns( pl.lit(shouldnt_exist).alias("test_case") @@ -115,7 +115,7 @@ class test_unit_filtering_rmd(unittest.TestCase): def test_unit_filtering_rmd(self): test_sequence = "AGTCCAA" + "AAAAAAAAAAAAAAAAAAAAA" + "AGTCCAA" is_circular = False - ssr_df, srs_df, rmd_df = efmcalculator.predict(test_sequence, "pairwise", is_circular) + ssr_df, srs_df, rmd_df = efmcalculator2.predict(test_sequence, "pairwise", is_circular) if __name__ == "__main__": unittest.main() From 1ad01112b5bee4449c4a52f7105e54658d957026 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Thu, 15 May 2025 13:49:05 -0500 Subject: [PATCH 02/47] remove hyphenation in urls --- pyproject.toml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index b808dd2..d40a742 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -55,9 +55,9 @@ classifiers = [ ] [project.urls] -Homepage = "https://github.com/barricklab/efm-calculator2" -Documentation = "https://github.com/barricklab/efmc-alculator2" -Issues = "https://github.com/barricklab/efm-calculator2/issues" +Homepage = "https://github.com/barricklab/efmcalculator2" +Documentation = "https://github.com/barricklab/efmcalculator2" +Issues = "https://github.com/barricklab/efmcalculator2/issues" [project.scripts] efmcalculator = "efmcalculator.cli:main" From 4146ddbce2dcff9a38df656191235dfe30094ee0 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Thu, 15 May 2025 14:48:52 -0500 Subject: [PATCH 03/47] Create requirements.txt --- requirements.txt | 1 + 1 file changed, 1 insertion(+) create mode 100644 requirements.txt diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..4ced80b --- /dev/null +++ b/requirements.txt @@ -0,0 +1 @@ +efmcalculator @ git+github.com/barricklab/efmcalculator2@production From ff422afa8c23ff4b9cdffa7b77945d456ce8ef59 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Thu, 15 May 2025 14:50:07 -0500 Subject: [PATCH 04/47] Merge main to production (#27) * Add pypi publishing workflow * Fix versioning scheme for pypi * Fix beta classifier * Fix URL metadata for pypi * Unify code branding (#26) * remove hyphenation in urls --- .github/workflows/package_and_test.yml | 4 +- .github/workflows/publish_to_pypi.yml | 95 ++++++++++++++++++ .gitignore | 2 +- README.md | 20 ++-- .../StateMachine.py | 0 {efmcalculator => efmcalculator2}/__init__.py | 0 {efmcalculator => efmcalculator2}/cli.py | 2 +- .../constants.py | 0 .../data/__init__.py | 0 .../data/gam_df.csv | 0 .../ingest/EFMSequence.py | 0 .../ingest/__init__.py | 0 .../ingest/bad_state_mitigation.py | 0 .../ingest/parse_inputs.py | 0 .../pipeline/__init__.py | 0 .../pipeline/classify_srs_rmd.py | 0 .../pipeline/classify_ssr.py | 0 .../pipeline/detection_strats.py | 0 .../pipeline/features.py | 0 .../pipeline/filtering.py | 0 .../pipeline/mutation_rates.py | 2 +- .../pipeline/post_process.py | 0 .../pipeline/primary_pipeline.py | 0 .../pipeline/subsequence_curation.py | 0 .../utilities.py | 0 .../webapp/SequenceState.py | 0 .../webapp/__init__.py | 0 .../webapp/assets/favicon.ico | Bin .../webapp/assets/html_template.html | 2 +- .../webapp/assets/stylesheet.css | 0 .../webapp/assets/tombstone.ai | 0 .../webapp/assets/tombstone.svg | 0 .../webapp/bokeh_plot.py | 0 .../webapp/bootstrap_streamlit.py | 2 +- .../webapp/vis_utils.py | 0 .../webapp/webapp.py | 0 pyproject.toml | 17 ++-- tests/test_efm2.py | 16 +-- 38 files changed, 131 insertions(+), 31 deletions(-) create mode 100644 .github/workflows/publish_to_pypi.yml rename {efmcalculator => efmcalculator2}/StateMachine.py (100%) rename {efmcalculator => efmcalculator2}/__init__.py (100%) rename {efmcalculator => efmcalculator2}/cli.py (98%) rename {efmcalculator => efmcalculator2}/constants.py (100%) rename {efmcalculator => efmcalculator2}/data/__init__.py (100%) rename {efmcalculator => efmcalculator2}/data/gam_df.csv (100%) rename {efmcalculator => efmcalculator2}/ingest/EFMSequence.py (100%) rename {efmcalculator => efmcalculator2}/ingest/__init__.py (100%) rename {efmcalculator => efmcalculator2}/ingest/bad_state_mitigation.py (100%) rename {efmcalculator => efmcalculator2}/ingest/parse_inputs.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/__init__.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/classify_srs_rmd.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/classify_ssr.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/detection_strats.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/features.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/filtering.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/mutation_rates.py (99%) rename {efmcalculator => efmcalculator2}/pipeline/post_process.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/primary_pipeline.py (100%) rename {efmcalculator => efmcalculator2}/pipeline/subsequence_curation.py (100%) rename {efmcalculator => efmcalculator2}/utilities.py (100%) rename {efmcalculator => efmcalculator2}/webapp/SequenceState.py (100%) rename {efmcalculator => efmcalculator2}/webapp/__init__.py (100%) rename {efmcalculator => efmcalculator2}/webapp/assets/favicon.ico (100%) rename {efmcalculator => efmcalculator2}/webapp/assets/html_template.html (96%) rename {efmcalculator => efmcalculator2}/webapp/assets/stylesheet.css (100%) rename {efmcalculator => efmcalculator2}/webapp/assets/tombstone.ai (100%) rename {efmcalculator => efmcalculator2}/webapp/assets/tombstone.svg (100%) rename {efmcalculator => efmcalculator2}/webapp/bokeh_plot.py (100%) rename {efmcalculator => efmcalculator2}/webapp/bootstrap_streamlit.py (79%) rename {efmcalculator => efmcalculator2}/webapp/vis_utils.py (100%) rename {efmcalculator => efmcalculator2}/webapp/webapp.py (100%) diff --git a/.github/workflows/package_and_test.yml b/.github/workflows/package_and_test.yml index c550e9e..3b1a766 100644 --- a/.github/workflows/package_and_test.yml +++ b/.github/workflows/package_and_test.yml @@ -28,10 +28,10 @@ jobs: with: python-version: 3.12 - - name: install efmcalculator + - name: install efmcalculator2 run: | pip install ./ - - name: test efmcalculator + - name: test efmcalculator2 run: | python -m unittest diff --git a/.github/workflows/publish_to_pypi.yml b/.github/workflows/publish_to_pypi.yml new file mode 100644 index 0000000..1132c57 --- /dev/null +++ b/.github/workflows/publish_to_pypi.yml @@ -0,0 +1,95 @@ +name: Publish Python distribution to PyPI + +on: + workflow_dispatch: + +jobs: + build: + name: Build distribution + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v4 + - name: Set up Python + uses: actions/setup-python@v5 + with: + python-version: "3.x" + + - name: Install pypa/build + run: >- + python3 -m + pip install + build + --user + - name: Build a binary wheel and a source tarball + run: python3 -m build + - name: Store the distribution packages + uses: actions/upload-artifact@v4 + with: + name: python-package-distributions + path: dist/ + + publish-to-pypi: + name: Publish Python distribution to PyPI + needs: + - build + runs-on: ubuntu-latest + + environment: + name: pypi + url: https://www.pypi.org/p/ + + permissions: + id-token: write # IMPORTANT: mandatory for trusted publishing + + steps: + - name: Download all the dists + uses: actions/download-artifact@v4 + with: + name: python-package-distributions + path: dist/ + - name: Publish distribution 📦 to PyPI + uses: pypa/gh-action-pypi-publish@release/v1 + + github-release: + name: >- + Sign the Python 🐍 distribution 📦 with Sigstore + and upload them to GitHub Release + needs: + - publish-to-pypi + runs-on: ubuntu-latest + + permissions: + contents: write # IMPORTANT: mandatory for making GitHub Releases + id-token: write # IMPORTANT: mandatory for sigstore + + steps: + - name: Download all the dists + uses: actions/download-artifact@v4 + with: + name: python-package-distributions + path: dist/ + - name: Sign the dists with Sigstore + uses: sigstore/gh-action-sigstore-python@v3.0.0 + with: + inputs: >- + ./dist/*.tar.gz + ./dist/*.whl + - name: Create GitHub Release + env: + GITHUB_TOKEN: ${{ github.token }} + run: >- + gh release create + '${{ github.ref_name }}' + --repo '${{ github.repository }}' + --notes "" + - name: Upload artifact signatures to GitHub Release + env: + GITHUB_TOKEN: ${{ github.token }} + # Upload to GitHub Release using the `gh` CLI. + # `dist/` contains the built packages, and the + # sigstore-produced signatures and certificates. + run: >- + gh release upload + '${{ github.ref_name }}' dist/** + --repo '${{ github.repository }}' diff --git a/.gitignore b/.gitignore index 3c84b57..8049a45 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,5 @@ # Auto-generated files -efmcalculator/_version.py +efmcalculator2/_version.py # Byte-compiled / optimized / DLL files __pycache__/ diff --git a/README.md b/README.md index d0e33ea..4978b59 100644 --- a/README.md +++ b/README.md @@ -1,8 +1,8 @@ -[![Status](https://github.com/barricklab/efm-calculator2/actions/workflows/package_and_test.yml/badge.svg)](https://github.com/barricklab/efm-calculator2/actions/workflows/package_and_test.yml) +[![Stantus](https://github.com/barricklab/efmcalculator2/actions/workflows/package_and_test.yml/badge.svg)](https://github.com/barricklab/efmcalculator2/actions/workflows/package_and_test.yml) -`efmcalculator` is a Python package or web tool for detecting mutational hotspots. It predicts the mutation rates associated with each hotspot and combines them into a relative instability score. These hotspots include simple sequence repeats, repeat mediated deletions, and short repeat sequences. This code updates and improves upon the last version of the [EFM calculator](https://github.com/barricklab/efm-calculator). +`efmcalculator2` is a Python package or web tool for detecting mutational hotspots. It predicts the mutation rates associated with each hotspot and combines them into a relative instability score. These hotspots include simple sequence repeats, repeat mediated deletions, and short repeat sequences. This code updates and improves upon the last version of the [EFM calculator](https://github.com/barricklab/efm-calculator). -`efmcalculator` supports multifasta, genbank, or csv files as input and accepts parameters from the command line. It also supports the scanning of both linear and circular sequences. It defaults to a pairwise comparison strategy (all occurrences of a repeat are compared with all other occurrences), but it also contains an option for a linear comparison strategy (each occurrence of a repeat is only compared with the next occurrence in the sequence) to accelerate the analysis of large sequences. +`efmcalculator2` supports multifasta, genbank, or csv files as input and accepts parameters from the command line. It also supports the scanning of both linear and circular sequences. It defaults to a pairwise comparison strategy (all occurrences of a repeat are compared with all other occurrences), but it also contains an option for a linear comparison strategy (each occurrence of a repeat is only compared with the next occurrence in the sequence) to accelerate the analysis of large sequences. # Installation @@ -10,7 +10,7 @@ The EFM Calculator can be accessed as a free web tool at efm2-beta.streamlit.app It can be installed and run locally below without such base restriction. ## From pip: -`pip install efmcalculator` or clone this repository and `pip install ./` from the root of the repository. +`pip install efmcalculator2` or clone this repository and `pip install ./` from the root of the repository. # Command Line Usage - -h: help @@ -24,17 +24,17 @@ It can be installed and run locally below without such base restriction. - -v: verbose. 0 (silent), 1 (basic information), 2 (debug) - --summary: saves only aggrigate results, useful for very tall inputs -Print efmcalculator help: +Print efmcalculator2 help: ``` -efmcalculator -h +efmcalculator2 -h ``` -Run efmcalculator on all sequences in a FASTA file using the pairwise strategy and print output to csv files within an output folder: +Run efmcalculator2 on all sequences in a FASTA file using the pairwise strategy and print output to csv files within an output folder: ``` -efmcalculator -i “input.fasta” -o “output_folder” +efmcalculator2 -i “input.fasta” -o “output_folder” ``` -Run efmcalculator on all sequences in a FASTA file, outputing to the folder output_folder, while treating the input as circular, searching with a linear pattern, and printing debug information: +Run efmcalculator2 on all sequences in a FASTA file, outputing to the folder output_folder, while treating the input as circular, searching with a linear pattern, and printing debug information: ``` -efmcalculator -i “input.fasta” -o “output_folder” -c -s “linear” -v 2 +efmcalculator2 -i “input.fasta” -o “output_folder” -c -s “linear” -v 2 ``` diff --git a/efmcalculator/StateMachine.py b/efmcalculator2/StateMachine.py similarity index 100% rename from efmcalculator/StateMachine.py rename to efmcalculator2/StateMachine.py diff --git a/efmcalculator/__init__.py b/efmcalculator2/__init__.py similarity index 100% rename from efmcalculator/__init__.py rename to efmcalculator2/__init__.py diff --git a/efmcalculator/cli.py b/efmcalculator2/cli.py similarity index 98% rename from efmcalculator/cli.py rename to efmcalculator2/cli.py index cb56062..32c86b8 100644 --- a/efmcalculator/cli.py +++ b/efmcalculator2/cli.py @@ -234,7 +234,7 @@ def main(): t_min, t_sec = divmod(t_sec, 60) t_hour, t_min = divmod(t_min, 60) logger.info( - f"EFMCalculator completed in {t_hour:02d}h:{t_min:02d}m:{t_sec:02d}s:{t_msec:02d}ms" + f"EFMCalculator2 completed in {t_hour:02d}h:{t_min:02d}m:{t_sec:02d}s:{t_msec:02d}ms" ) if __name__ == "__main__": diff --git a/efmcalculator/constants.py b/efmcalculator2/constants.py similarity index 100% rename from efmcalculator/constants.py rename to efmcalculator2/constants.py diff --git a/efmcalculator/data/__init__.py b/efmcalculator2/data/__init__.py similarity index 100% rename from efmcalculator/data/__init__.py rename to efmcalculator2/data/__init__.py diff --git a/efmcalculator/data/gam_df.csv b/efmcalculator2/data/gam_df.csv similarity index 100% rename from efmcalculator/data/gam_df.csv rename to efmcalculator2/data/gam_df.csv diff --git a/efmcalculator/ingest/EFMSequence.py b/efmcalculator2/ingest/EFMSequence.py similarity index 100% rename from efmcalculator/ingest/EFMSequence.py rename to efmcalculator2/ingest/EFMSequence.py diff --git a/efmcalculator/ingest/__init__.py b/efmcalculator2/ingest/__init__.py similarity index 100% rename from efmcalculator/ingest/__init__.py rename to efmcalculator2/ingest/__init__.py diff --git a/efmcalculator/ingest/bad_state_mitigation.py b/efmcalculator2/ingest/bad_state_mitigation.py similarity index 100% rename from efmcalculator/ingest/bad_state_mitigation.py rename to efmcalculator2/ingest/bad_state_mitigation.py diff --git a/efmcalculator/ingest/parse_inputs.py b/efmcalculator2/ingest/parse_inputs.py similarity index 100% rename from efmcalculator/ingest/parse_inputs.py rename to efmcalculator2/ingest/parse_inputs.py diff --git a/efmcalculator/pipeline/__init__.py b/efmcalculator2/pipeline/__init__.py similarity index 100% rename from efmcalculator/pipeline/__init__.py rename to efmcalculator2/pipeline/__init__.py diff --git a/efmcalculator/pipeline/classify_srs_rmd.py b/efmcalculator2/pipeline/classify_srs_rmd.py similarity index 100% rename from efmcalculator/pipeline/classify_srs_rmd.py rename to efmcalculator2/pipeline/classify_srs_rmd.py diff --git a/efmcalculator/pipeline/classify_ssr.py b/efmcalculator2/pipeline/classify_ssr.py similarity index 100% rename from efmcalculator/pipeline/classify_ssr.py rename to efmcalculator2/pipeline/classify_ssr.py diff --git a/efmcalculator/pipeline/detection_strats.py b/efmcalculator2/pipeline/detection_strats.py similarity index 100% rename from efmcalculator/pipeline/detection_strats.py rename to efmcalculator2/pipeline/detection_strats.py diff --git a/efmcalculator/pipeline/features.py b/efmcalculator2/pipeline/features.py similarity index 100% rename from efmcalculator/pipeline/features.py rename to efmcalculator2/pipeline/features.py diff --git a/efmcalculator/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py similarity index 100% rename from efmcalculator/pipeline/filtering.py rename to efmcalculator2/pipeline/filtering.py diff --git a/efmcalculator/pipeline/mutation_rates.py b/efmcalculator2/pipeline/mutation_rates.py similarity index 99% rename from efmcalculator/pipeline/mutation_rates.py rename to efmcalculator2/pipeline/mutation_rates.py index 165d8af..0dfa1b5 100644 --- a/efmcalculator/pipeline/mutation_rates.py +++ b/efmcalculator2/pipeline/mutation_rates.py @@ -4,7 +4,7 @@ from ..constants import SUB_RATE try: - gam_result_filepath = filepath = os.path.dirname(sys.modules['efmcalculator'].__file__)+'/data/gam_df.csv' + gam_result_filepath = filepath = os.path.dirname(sys.modules['efmcalculator2'].__file__)+'/data/gam_df.csv' except e: print("Error while loading gam results") exit(1) diff --git a/efmcalculator/pipeline/post_process.py b/efmcalculator2/pipeline/post_process.py similarity index 100% rename from efmcalculator/pipeline/post_process.py rename to efmcalculator2/pipeline/post_process.py diff --git a/efmcalculator/pipeline/primary_pipeline.py b/efmcalculator2/pipeline/primary_pipeline.py similarity index 100% rename from efmcalculator/pipeline/primary_pipeline.py rename to efmcalculator2/pipeline/primary_pipeline.py diff --git a/efmcalculator/pipeline/subsequence_curation.py b/efmcalculator2/pipeline/subsequence_curation.py similarity index 100% rename from efmcalculator/pipeline/subsequence_curation.py rename to efmcalculator2/pipeline/subsequence_curation.py diff --git a/efmcalculator/utilities.py b/efmcalculator2/utilities.py similarity index 100% rename from efmcalculator/utilities.py rename to efmcalculator2/utilities.py diff --git a/efmcalculator/webapp/SequenceState.py b/efmcalculator2/webapp/SequenceState.py similarity index 100% rename from efmcalculator/webapp/SequenceState.py rename to efmcalculator2/webapp/SequenceState.py diff --git a/efmcalculator/webapp/__init__.py b/efmcalculator2/webapp/__init__.py similarity index 100% rename from efmcalculator/webapp/__init__.py rename to efmcalculator2/webapp/__init__.py diff --git a/efmcalculator/webapp/assets/favicon.ico b/efmcalculator2/webapp/assets/favicon.ico similarity index 100% rename from efmcalculator/webapp/assets/favicon.ico rename to efmcalculator2/webapp/assets/favicon.ico diff --git a/efmcalculator/webapp/assets/html_template.html b/efmcalculator2/webapp/assets/html_template.html similarity index 96% rename from efmcalculator/webapp/assets/html_template.html rename to efmcalculator2/webapp/assets/html_template.html index 673f2ee..86419c0 100644 --- a/efmcalculator/webapp/assets/html_template.html +++ b/efmcalculator2/webapp/assets/html_template.html @@ -4,7 +4,7 @@ - EFMCalculator Results + EFMCalculator2 Results diff --git a/efmcalculator/webapp/assets/stylesheet.css b/efmcalculator2/webapp/assets/stylesheet.css similarity index 100% rename from efmcalculator/webapp/assets/stylesheet.css rename to efmcalculator2/webapp/assets/stylesheet.css diff --git a/efmcalculator/webapp/assets/tombstone.ai b/efmcalculator2/webapp/assets/tombstone.ai similarity index 100% rename from efmcalculator/webapp/assets/tombstone.ai rename to efmcalculator2/webapp/assets/tombstone.ai diff --git a/efmcalculator/webapp/assets/tombstone.svg b/efmcalculator2/webapp/assets/tombstone.svg similarity index 100% rename from efmcalculator/webapp/assets/tombstone.svg rename to efmcalculator2/webapp/assets/tombstone.svg diff --git a/efmcalculator/webapp/bokeh_plot.py b/efmcalculator2/webapp/bokeh_plot.py similarity index 100% rename from efmcalculator/webapp/bokeh_plot.py rename to efmcalculator2/webapp/bokeh_plot.py diff --git a/efmcalculator/webapp/bootstrap_streamlit.py b/efmcalculator2/webapp/bootstrap_streamlit.py similarity index 79% rename from efmcalculator/webapp/bootstrap_streamlit.py rename to efmcalculator2/webapp/bootstrap_streamlit.py index 4ca5371..cb732d2 100644 --- a/efmcalculator/webapp/bootstrap_streamlit.py +++ b/efmcalculator2/webapp/bootstrap_streamlit.py @@ -1,6 +1,6 @@ import subprocess -from efmcalculator import run_webapp +from efmcalculator2 import run_webapp def bootstrap_streamlit(): diff --git a/efmcalculator/webapp/vis_utils.py b/efmcalculator2/webapp/vis_utils.py similarity index 100% rename from efmcalculator/webapp/vis_utils.py rename to efmcalculator2/webapp/vis_utils.py diff --git a/efmcalculator/webapp/webapp.py b/efmcalculator2/webapp/webapp.py similarity index 100% rename from efmcalculator/webapp/webapp.py rename to efmcalculator2/webapp/webapp.py diff --git a/pyproject.toml b/pyproject.toml index badab64..6bb47d8 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,7 +3,7 @@ requires = ["setuptools>=64", "setuptools-scm>=8"] build-backend = "setuptools.build_meta" [project] -name = "EFMCalculator" +name = "EFMCalculator2" authors = [ { name = "croots", email = "croots@utexas.edu" }, { name = "coolbears", email = "sld3379@utexas.edu" }, @@ -43,7 +43,7 @@ dependencies = [ license = { text = "GPL-3.0" } classifiers = [ - "Development Status :: 3 - Beta", + "Development Status :: 4 - Beta", "Environment :: Console", "Environment :: Web Environment", "Operating System :: OS Independent", @@ -60,11 +60,16 @@ Documentation = "https://github.com/barricklab/efmcalculator2" Issues = "https://github.com/barricklab/efmcalculator2/issues" [project.scripts] -efmcalculator = "efmcalculator.cli:main" -efmcalculator-webapp = "efmcalculator.webapp.bootstrap_streamlit:bootstrap_streamlit" +efmcalculator2 = "efmcalculator2.cli:main" +efmcalculator2-webapp = "efmcalculator2.webapp.bootstrap_streamlit:bootstrap_streamlit" +efmcalculator = "efmcalculator2.cli:main" +efmcalculator-webapp = "efmcalculator2.webapp.bootstrap_streamlit:bootstrap_streamlit" + [tool.setuptools] -packages = ["efmcalculator"] +packages = ["efmcalculator2"] [tool.setuptools_scm] -version_file = "efmcalculator/_version.py" +version_file = "efmcalculator2/_version.py" +version_scheme = "post-release" +local_scheme = "no-local-version" diff --git a/tests/test_efm2.py b/tests/test_efm2.py index e5aafdd..3d125ea 100644 --- a/tests/test_efm2.py +++ b/tests/test_efm2.py @@ -6,13 +6,13 @@ import csv import shutil import pathlib -import efmcalculator +import efmcalculator2 import Bio.SeqIO as SeqIO import polars as pl -import efmcalculator +import efmcalculator2 from itertools import chain -from efmcalculator.ingest.bad_state_mitigation import detect_special_cases +from efmcalculator2.ingest.bad_state_mitigation import detect_special_cases THIS_DIR = os.path.dirname(os.path.abspath(__file__)) output_directory_path = os.path.join(THIS_DIR) @@ -64,9 +64,9 @@ def test_unit_run_complete_wo_errors(self): print("Test: Run complete without errors") L6_10_plasmid = output_directory_path + "/../examples/1_L6-10_plasmid.gb" L6_10_plasmid = pathlib.Path(L6_10_plasmid) - L6_10_plasmid = efmcalculator.ingest.parse_file(L6_10_plasmid) + L6_10_plasmid = efmcalculator2.ingest.parse_file(L6_10_plasmid) inseqs = list() - statemachine = efmcalculator.StateMachine.StateMachine() + statemachine = efmcalculator2.StateMachine.StateMachine() statemachine.import_sequences(inseqs) for seqobject in statemachine.user_sequences.values(): seqobject.call_predictions() @@ -98,8 +98,8 @@ def test_unit_filtering_ssr(self): if not is_circular: should_exist += ["T", "CA"] - ssr_df, _, _ = efmcalculator.predict(test_sequence, "pairwise", is_circular) - ssr_df = efmcalculator.pipeline.filtering.filter_ssrs(ssr_df, len(test_sequence), is_circular) + ssr_df, _, _ = efmcalculator2.predict(test_sequence, "pairwise", is_circular) + ssr_df = efmcalculator2.pipeline.filtering.filter_ssrs(ssr_df, len(test_sequence), is_circular) ssr_df = ssr_df.with_columns( pl.lit(shouldnt_exist).alias("test_case") @@ -115,7 +115,7 @@ class test_unit_filtering_rmd(unittest.TestCase): def test_unit_filtering_rmd(self): test_sequence = "AGTCCAA" + "AAAAAAAAAAAAAAAAAAAAA" + "AGTCCAA" is_circular = False - ssr_df, srs_df, rmd_df = efmcalculator.predict(test_sequence, "pairwise", is_circular) + ssr_df, srs_df, rmd_df = efmcalculator2.predict(test_sequence, "pairwise", is_circular) if __name__ == "__main__": unittest.main() From 75f198cff3e5dcd2541d81cb01c42f02c19648ce Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Thu, 15 May 2025 15:57:42 -0500 Subject: [PATCH 05/47] Possible fix for streamlit dependency issue --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index 4ced80b..655c374 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1 +1 @@ -efmcalculator @ git+github.com/barricklab/efmcalculator2@production +efmcalculator @ git+https://github.com/barricklab/efmcalculator2@production From 5766ba7ff4e04a2a21c0f81a53ea9da3014153e3 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Thu, 15 May 2025 15:58:34 -0500 Subject: [PATCH 06/47] Update requirements.txt --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index 655c374..9242876 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1 +1 @@ -efmcalculator @ git+https://github.com/barricklab/efmcalculator2@production +efmcalculator2 @ git+https://github.com/barricklab/efmcalculator2@production From 941182f1e798ea91ff24aeed07960202522a5c57 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Fri, 16 May 2025 11:11:55 -0500 Subject: [PATCH 07/47] Fix bage pointing to old repo --- efmcalculator2/webapp/webapp.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index cfe66b6..c1f1497 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -167,11 +167,11 @@ def run_webapp(): ) try: from .._version import version_tuple - st.markdown(f"Version {version_tuple[0]}.{version_tuple[1]}.{version_tuple[2]} ([{str(version_tuple[4])[1:8]}](https://www.github.com/barricklab/efm-calculator2/commit/{str(version_tuple[4]).split('.')[0][1:8]}))") + st.markdown(f"Version {version_tuple[0]}.{version_tuple[1]}.{version_tuple[2]} ([{str(version_tuple[4])[1:8]}](https://www.github.com/barricklab/efmcalculator2/commit/{str(version_tuple[4]).split('.')[0][1:8]}))") except: pass with colbadge: - st.html(r'GitHub Repo stars') + st.html(r'GitHub Repo stars') col1,col2,col3 = st.columns([2,1,2]) From 94dff30c4ce45efbbeb0abb431db6ed74c9be5f5 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Fri, 16 May 2025 13:29:21 -0500 Subject: [PATCH 08/47] possible fix for download button --- efmcalculator2/webapp/webapp.py | 54 ++++++++++++++------------------- 1 file changed, 22 insertions(+), 32 deletions(-) diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index c1f1497..d0b763f 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -39,39 +39,34 @@ import json - - -def download_data(): # https://gist.github.com/snehankekre/2dcce9fb42b2f7e1742de7431326b263 - with TemporaryDirectory() as tempdir: +@st.fragment +def downloadfragment(): + def download_data(tempdir): # https://gist.github.com/snehankekre/2dcce9fb42b2f7e1742de7431326b263 outputdir = tempdir + "/results" os.mkdir(outputdir) statemachine = st.session_state["statemachine"] filetype = st.session_state["dlft"] statemachine.save_results(outputdir, filetype=filetype) - filestream=io.BytesIO() # https://stackoverflow.com/questions/75304410/streamlit-download-button-not-working-when-trying-to-download-files-as-zip - with zipfile.ZipFile(filestream, mode='w', compression=zipfile.ZIP_DEFLATED) as zipf: + with zipfile.ZipFile(f"{outputdir}/results.zip", mode='w', compression=zipfile.ZIP_DEFLATED) as zipf: for root, dirs, files in os.walk(outputdir): for file in files: zipf.write(os.path.join(root, file), os.path.relpath(os.path.join(root, file), os.path.join(outputdir, '..'))) - b64 = base64.b64encode(filestream.getvalue()).decode() - - dl_link = f""" - - - Start Auto Download file - - - - - """ - components.html( - dl_link, - height=0, - ) + return f"{outputdir}/results.zip" + + + with TemporaryDirectory() as tempdir: + if not st.session_state.get("dlft"): + st.session_state["dlft"] = "csv" + with open(download_data(tempdir), "rb") as fp: + st.download_button(label = "Download", + data = fp, + mime="application/zip", + use_container_width=True, + file_name="results.zip") + st.selectbox("Download File Format",["csv", "parquet"], key="dlft", + help="CSV files are easily usable in most spreadsheat programs but lack annotation information. Parquet files require specialized tooling but include annotation metadata") def check_feats_look_circular(seq): @@ -283,21 +278,15 @@ def run_webapp(): selectedhash = statemachine.named_sequences[selected_sequence] seq_record = statemachine.sequencestates[selectedhash] - with col6: - with TemporaryDirectory() as tempdir: - submit = st.button("Download results", - on_click=download_data, - use_container_width=True, - type="primary") - st.selectbox("Download File Format",["csv", "parquet"], key="dlft", - help="CSV files are easily usable in most spreadsheat programs but lack annotation information. Parquet files require specialized tooling but include annotation metadata") - unique_features = seq_record.unique_annotations if not seq_record.predicted: seq_record.efmsequence.call_predictions(strategy="pairwise") seq_record.post_predict_processing() + with col6: + downloadfragment() + figcontainer = st.container(height=340) if unique_features: @@ -368,5 +357,6 @@ def run_webapp(): sleep(0.1) # Helps to avoid two plots displayed st.bokeh_chart(fig, use_container_width=True) + add_vertical_space(4) seq_record.refreshed = False From 2eaf7dff7cd6b3c3480acb777153fcef66e5ccbd Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Fri, 16 May 2025 13:30:06 -0500 Subject: [PATCH 09/47] fix warning about literal comparison --- efmcalculator2/ingest/parse_inputs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/efmcalculator2/ingest/parse_inputs.py b/efmcalculator2/ingest/parse_inputs.py index 844023f..9eaf966 100644 --- a/efmcalculator2/ingest/parse_inputs.py +++ b/efmcalculator2/ingest/parse_inputs.py @@ -70,7 +70,7 @@ def validate_sequence(seq): IUPAC_BASES = set("ACGTURYSWKMBDHVNacgturyswkmbdhvn") sequence = str(seq.seq) seq_set = set(sequence.upper().replace(" ", "")) - if sequence is "": + if sequence == "": raise BadSequenceError( f"Input contains an empty sequence." ) From bcd956c18ab6230bedc4f37824499d4b418d1df8 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Mon, 19 May 2025 11:59:03 -0500 Subject: [PATCH 10/47] remove extra print statement --- efmcalculator2/ingest/EFMSequence.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/efmcalculator2/ingest/EFMSequence.py b/efmcalculator2/ingest/EFMSequence.py index 01d3d8a..0853ade 100644 --- a/efmcalculator2/ingest/EFMSequence.py +++ b/efmcalculator2/ingest/EFMSequence.py @@ -179,8 +179,6 @@ def get_feature_bounds(feature_location): schema=['type', 'loc', 'annotations', 'annotationobjects'], orient="row") - print(df) - # expand out loc df = df.with_columns(pl.col("loc").list.to_struct(fields=['left_bound', 'right_bound'])).unnest("loc") df = df.with_columns( From 208a2cd31c6e83c9e7368de7e3b538f342817b63 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Mon, 19 May 2025 12:09:18 -0500 Subject: [PATCH 11/47] fix bugged top table assignment with rmds --- efmcalculator2/webapp/vis_utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/efmcalculator2/webapp/vis_utils.py b/efmcalculator2/webapp/vis_utils.py index 3ff09fb..f1218f6 100644 --- a/efmcalculator2/webapp/vis_utils.py +++ b/efmcalculator2/webapp/vis_utils.py @@ -24,7 +24,7 @@ def eval_top(ssr_df=None, srs_df=None, rmd_df=None, num_report: int = 10): ) valid_dataframes.append(srs_df_top) - if isinstance(srs_df, pl.DataFrame) and not ssr_df.is_empty(): + if isinstance(rmd_df, pl.DataFrame) and not rmd_df.is_empty(): rmd_df = rmd_df.sort(by="mutation_rate") rmd_df_top = ( rmd_df.with_columns(source=pl.lit("RMD")) From e8effa87b3e9a6f0cdd496844eaace4e34444df4 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 21 May 2025 12:46:58 -0500 Subject: [PATCH 12/47] 1 index for CLI and webapp outputs --- efmcalculator2/cli.py | 2 ++ efmcalculator2/ingest/EFMSequence.py | 19 ++++++++++++++++++- efmcalculator2/webapp/webapp.py | 7 +++++-- 3 files changed, 25 insertions(+), 3 deletions(-) diff --git a/efmcalculator2/cli.py b/efmcalculator2/cli.py index 32c86b8..9b568d2 100644 --- a/efmcalculator2/cli.py +++ b/efmcalculator2/cli.py @@ -201,6 +201,8 @@ def main(): # Unpack sequences into list --------- sequences = list(sequences) + for seq in sequences: + seq.oneindex = True # Run EFM Calculator ---------------- statemachine = StateMachine() diff --git a/efmcalculator2/ingest/EFMSequence.py b/efmcalculator2/ingest/EFMSequence.py index 0853ade..642812d 100644 --- a/efmcalculator2/ingest/EFMSequence.py +++ b/efmcalculator2/ingest/EFMSequence.py @@ -12,7 +12,7 @@ class EFMSequence(SeqRecord): """SeqRecord child class with equality handling and prediction methods""" - def __init__(self, seqrecord: SeqRecord, is_circular = False, originhash = None): + def __init__(self, seqrecord: SeqRecord, is_circular = False, originhash = None, oneindex = False): super().__init__(seq=seqrecord.seq, id=seqrecord.id, name=seqrecord.name, @@ -43,6 +43,8 @@ def __init__(self, seqrecord: SeqRecord, is_circular = False, originhash = None) self._plotted_predictions = [] self._ssr_webapp_state = None + self.oneindex = oneindex + @property def seq(self): @@ -101,6 +103,21 @@ def call_predictions(self, strategy): self._rmds = rmd_df.with_columns( pl.concat_str(pl.col(['repeat', 'repeat_len', "first_repeat", "second_repeat", "distance", "mutation_rate"])).hash().cast(pl.String).alias('predid') ) + + if self.oneindex: + self._ssrs = self._ssrs.with_columns( + pl.col('start') + 1 + ) + self._srss = self._srss.with_columns( + pl.col('first_repeat') + 1, + pl.col('second_repeat') + 1 + ) + self._rmds = self._rmds.with_columns( + pl.col('first_repeat') + 1, + pl.col('second_repeat') + 1, + ) + + self._top = eval_top(self._ssrs, self._srss, self._rmds) self._predicted = True diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index 1462948..f1a1886 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -40,7 +40,7 @@ @st.fragment def downloadfragment(): - def download_data(tempdir): + def download_data(tempdir): outputdir = tempdir + "/results" os.mkdir(outputdir) statemachine = st.session_state["statemachine"] @@ -260,6 +260,9 @@ def run_webapp(): if not inSeq: st.stop() + for seq in inSeq: + seq.oneindex = True + statemachine.import_sequences(inSeq, max_size=50000, webapp = True) if len(inSeq) == 1: @@ -285,7 +288,7 @@ def run_webapp(): with col6: downloadfragment() - + figcontainer = st.container(height=340) if unique_features: From 915ac325ef643a8fbb1ebdf2cef2fd12a14546b1 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 21 May 2025 12:48:36 -0500 Subject: [PATCH 13/47] Better filepath sanity checking --- efmcalculator2/cli.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/efmcalculator2/cli.py b/efmcalculator2/cli.py index 9b568d2..226864e 100644 --- a/efmcalculator2/cli.py +++ b/efmcalculator2/cli.py @@ -10,7 +10,6 @@ from Bio.SeqRecord import SeqRecord from .utilities import ( - is_path_creatable, is_pathname_valid, ) from .ingest.EFMSequence import EFMSequence @@ -160,7 +159,9 @@ def main(): elif not is_pathname_valid(args.outpath): logger.error(f"File {args.outpath} is not a valid path.") exit(1) - elif not is_path_creatable(args.outpath): + try: + os.makedirs(args.outpath, exist_ok=True) + except: logger.error(f"Cannot write to {args.outpath}") exit(1) From 0ce9bad914f74276e751d2e4dfc389b43054369c Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 21 May 2025 12:50:39 -0500 Subject: [PATCH 14/47] Allow unrealistically high probabilities --- efmcalculator2/pipeline/mutation_rates.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/efmcalculator2/pipeline/mutation_rates.py b/efmcalculator2/pipeline/mutation_rates.py index 0dfa1b5..c179e97 100644 --- a/efmcalculator2/pipeline/mutation_rates.py +++ b/efmcalculator2/pipeline/mutation_rates.py @@ -146,10 +146,12 @@ def rip_score(ssr_df, srs_df, rmd_df, sequence_length): # Add in the mutation rate of an individual nucleotide r_sum = float(ssr_sum + srs_sum + rmd_sum + base_rate) + ''' # Set the maximum rate sum to 1 for now. if r_sum > 1: r_sum = float(1) rel_rate = float(r_sum) / float(base_rate) + ''' return { "rip": rel_rate, From 171486ddba4b9fd4860ff16b874eb1a04557275d Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 21 May 2025 12:55:31 -0500 Subject: [PATCH 15/47] Fix rel_rate error --- efmcalculator2/pipeline/mutation_rates.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/efmcalculator2/pipeline/mutation_rates.py b/efmcalculator2/pipeline/mutation_rates.py index c179e97..073c15b 100644 --- a/efmcalculator2/pipeline/mutation_rates.py +++ b/efmcalculator2/pipeline/mutation_rates.py @@ -150,9 +150,10 @@ def rip_score(ssr_df, srs_df, rmd_df, sequence_length): # Set the maximum rate sum to 1 for now. if r_sum > 1: r_sum = float(1) - rel_rate = float(r_sum) / float(base_rate) ''' + rel_rate = float(r_sum) / float(base_rate) + return { "rip": rel_rate, "ssr_sum": ssr_sum, From bac42d8c51e1b7ef17cde9e673fa8c76ccf7599a Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 21 May 2025 16:00:50 -0500 Subject: [PATCH 16/47] Fix text input webapp not responding --- efmcalculator2/webapp/webapp.py | 23 +++++++++++++++++------ 1 file changed, 17 insertions(+), 6 deletions(-) diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index f1a1886..6a495fe 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -148,6 +148,11 @@ def run_webapp(): } """, unsafe_allow_html=True) + # Initialize session state + if not st.session_state.get("statemachine", False): + st.session_state["statemachine"] = StateMachine() + statemachine = st.session_state["statemachine"] + collogo,_,colbadge = st.columns([2,1,2], vertical_alignment="bottom") with collogo: st.markdown( @@ -187,13 +192,9 @@ def run_webapp(): st.write("Jack, B. R., Leonard, S. P., Mishler, D. M., Renda, B. A., Leon, D., Suárez, G. A., & Barrick, J. E. (2015). Predicting the Genetic Stability of Engineered DNA Sequences with the EFM Calculator. ACS Synthetic Biology, 4(8), 939–943. https://doi.org/10.1021/acssynbio.5b00068") - # Initialize session state - if not st.session_state.get("statemachine", False): - st.session_state["statemachine"] = StateMachine() - statemachine = st.session_state["statemachine"] - with TemporaryDirectory() as tempdir: is_circular = True + field = None if option == upload_option: with col1: is_circular = st.checkbox(label="Circular Prediction", value=True) @@ -237,6 +238,7 @@ def run_webapp(): field = field.replace("\n", "") field = field.replace(" ", "") field = "".join([i for i in field if not i.isdigit()]) + last_text_input = st.session_state.get("last_text_input", "") if field: record = SeqRecord(Seq(field), id="sequence") originhash = hashlib.md5(("string" + field).encode()) @@ -263,7 +265,14 @@ def run_webapp(): for seq in inSeq: seq.oneindex = True - statemachine.import_sequences(inSeq, max_size=50000, webapp = True) + print(f"{option == enter_option} and {field == st.session_state.get("last_text_input", "")}") + print(f"{field=}, {st.session_state.get("last_text_input", "")=}") + if option == enter_option and field == st.session_state.get("last_text_input", ""): + pass + else: + print("reimporting") + statemachine.import_sequences(inSeq, max_size=50000, webapp = True) + st.session_state["last_text_input"] = field if len(inSeq) == 1: disable_dropdown = True @@ -282,6 +291,8 @@ def run_webapp(): unique_features = seq_record.unique_annotations + print(seq_record) + if not seq_record.predicted: seq_record.efmsequence.call_predictions(strategy="pairwise") seq_record.post_predict_processing() From 3cc6b89498b88f9951c010b11a0019cce4841c38 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Thu, 22 May 2025 10:01:20 -0500 Subject: [PATCH 17/47] fixed filtering of nested SSRs --- efmcalculator2/pipeline/filtering.py | 15 ++++++++++++--- 1 file changed, 12 insertions(+), 3 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 1bd9c9c..e261752 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -45,11 +45,16 @@ def filter_ssrs(ssr_dataframe, seq_len, circular): if(not circular): joined = ( joined.filter( - # these repeats are fully contained in another repeat, and has less count + # scenario 1: ssr occupies the same space as another ssr, but has less count + # scenario 2: sr is a smaller version of anothr ssr ( (pl.col("start") >= pl.col("start_right")) & (pl.col("end") <= pl.col("end_right")) & - (pl.col("count") <= pl.col("count_right")) + ( + (pl.col("count") <= pl.col("count_right")) & + # prevent nested SSR from being filtered out (GGCGGCGGCAGC...) + ((pl.col("end_right") - pl.col("end")).abs() < pl.col("repeat_len")) + ) ) | # these repeats are alternate versions of other SSRs ( @@ -80,7 +85,11 @@ def filter_ssrs(ssr_dataframe, seq_len, circular): (pl.col("modified_end") <= pl.col("modified_end_right")) ) ) & - (pl.col("count") <= pl.col("count_right")) + ( + (pl.col("count") <= pl.col("count_right")) & + # prevent nested SSR from being filtered out (GGCGGCGGCAGC...) + ((pl.col("end_right") - pl.col("end")).abs() < pl.col("repeat_len")) + ) ) | # these repeats are alternate versions of other SSRs ( From e79b6a942ceb9090150ae492b5cce4053e8e0c6d Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Thu, 22 May 2025 10:26:04 -0500 Subject: [PATCH 18/47] possible fix for windows filepath issues --- efmcalculator2/StateMachine.py | 5 ++++- efmcalculator2/utilities.py | 29 ----------------------------- efmcalculator2/webapp/webapp.py | 6 +----- 3 files changed, 5 insertions(+), 35 deletions(-) diff --git a/efmcalculator2/StateMachine.py b/efmcalculator2/StateMachine.py index b7cf04d..e31a67b 100644 --- a/efmcalculator2/StateMachine.py +++ b/efmcalculator2/StateMachine.py @@ -10,6 +10,7 @@ import multiprocessing as mp from .pipeline.mutation_rates import rip_score from .webapp.SequenceState import SequenceState +from .utilities import sanitize_filename class ThreadSafeBar(Bar): def __init__(self, *args, **kwargs): @@ -78,6 +79,7 @@ def import_sequences(self, sequences, max_size=None, webapp = False): self.named_sequences[sequence_name] = seqhash def predict_tall(self, outpath, strategy, filetype, threads, keepmem=False, summaryonly=False): + outpath = sanitize_filename(outpath) samples = [] for seqname in self.named_sequences: seqhash = self.named_sequences[seqname] @@ -117,6 +119,7 @@ def predict_tall(self, outpath, strategy, filetype, threads, keepmem=False, summ summary_df.write_csv(summarypath) def save_results(self, folderpath, prediction_style = None, filetype = "parquet", summaryonly=False): + folderpath = sanitize_filename(folderpath) summary_df = pl.DataFrame([ pl.Series("name", [], dtype=pl.String), pl.Series("ssr_sum", [], dtype=pl.Float64), @@ -157,7 +160,7 @@ def save_results(self, folderpath, prediction_style = None, filetype = "parquet" srss = seqobj.srss.select(pl.exclude(["predid", "annotationobjects"])) rmds = seqobj.rmds.select(pl.exclude(["predid", "annotationobjects"])) - folder = os.path.join(folderpath, f"{seqname}") + folder = os.path.join(folderpath, sanitize_filename("{seqname}")) path = pathlib.Path(folder) path.mkdir(parents=True) if filetype == "parquet": diff --git a/efmcalculator2/utilities.py b/efmcalculator2/utilities.py index 04d5f29..f64add7 100644 --- a/efmcalculator2/utilities.py +++ b/efmcalculator2/utilities.py @@ -112,35 +112,6 @@ def is_pathname_valid(pathname: str) -> bool: # Did we mention this should be shipped with Python already? -def is_path_creatable(pathname: str) -> bool: - """ - `True` if the current user has sufficient permissions to create the passed - pathname; `False` otherwise. - """ - # Parent directory of the passed path. If empty, we substitute the current - # working directory (CWD) instead. - dirname = os.path.dirname(pathname) or os.getcwd() - return os.access(dirname, os.W_OK) - - -def is_path_exists_or_creatable(pathname: str) -> bool: - """ - `True` if the passed pathname is a valid pathname for the current OS _and_ - either currently exists or is hypothetically creatable; `False` otherwise. - - This function is guaranteed to _never_ raise exceptions. - """ - try: - # To prevent "os" module calls from raising undesirable exceptions on - # invalid pathnames, is_pathname_valid() is explicitly called first. - return is_pathname_valid(pathname) and ( - os.path.exists(pathname) or is_path_creatable(pathname) - ) - # Report failure on non-fatal filesystem complaints (e.g., connection - # timeouts, permissions issues) implying this path to be inaccessible. All - # other exceptions are unrelated fatal issues and should not be caught here. - except OSError: - return False def sanitize_filename(unsanitized_string: str) -> str: return "".join( diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index 6a495fe..14048a3 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -265,12 +265,10 @@ def run_webapp(): for seq in inSeq: seq.oneindex = True - print(f"{option == enter_option} and {field == st.session_state.get("last_text_input", "")}") - print(f"{field=}, {st.session_state.get("last_text_input", "")=}") + if option == enter_option and field == st.session_state.get("last_text_input", ""): pass else: - print("reimporting") statemachine.import_sequences(inSeq, max_size=50000, webapp = True) st.session_state["last_text_input"] = field @@ -291,8 +289,6 @@ def run_webapp(): unique_features = seq_record.unique_annotations - print(seq_record) - if not seq_record.predicted: seq_record.efmsequence.call_predictions(strategy="pairwise") seq_record.post_predict_processing() From 23d1168fca3e6ee3ebf10422ce7d27151e67b0cb Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Thu, 22 May 2025 11:34:36 -0500 Subject: [PATCH 19/47] Fix order of operations and statemachine clearing for multi input --- efmcalculator2/StateMachine.py | 2 +- efmcalculator2/webapp/SequenceState.py | 8 ++++++-- efmcalculator2/webapp/webapp.py | 17 ++++++++++++----- 3 files changed, 19 insertions(+), 8 deletions(-) diff --git a/efmcalculator2/StateMachine.py b/efmcalculator2/StateMachine.py index e31a67b..4ee30e2 100644 --- a/efmcalculator2/StateMachine.py +++ b/efmcalculator2/StateMachine.py @@ -160,7 +160,7 @@ def save_results(self, folderpath, prediction_style = None, filetype = "parquet" srss = seqobj.srss.select(pl.exclude(["predid", "annotationobjects"])) rmds = seqobj.rmds.select(pl.exclude(["predid", "annotationobjects"])) - folder = os.path.join(folderpath, sanitize_filename("{seqname}")) + folder = os.path.join(folderpath, sanitize_filename(f"{seqname}")) path = pathlib.Path(folder) path.mkdir(parents=True) if filetype == "parquet": diff --git a/efmcalculator2/webapp/SequenceState.py b/efmcalculator2/webapp/SequenceState.py index c8d1acc..22519fb 100644 --- a/efmcalculator2/webapp/SequenceState.py +++ b/efmcalculator2/webapp/SequenceState.py @@ -34,6 +34,8 @@ def __init__(self, efmsequence): self.srskey = f"srstable{self.counter}" self.rmdkey = f"rmdtable{self.counter}" + self._last_filters = [] + # Data from upstream EFMSequence @property @@ -66,7 +68,6 @@ def post_predict_processing(self): self._filtered_srss = None self._filtered_rmds = None self._filtered_top = None - self._last_filters = [] self.set_filters(None) self.last_top_selections = None @@ -415,6 +416,8 @@ def update_rmd_session(self, callbackobj): state = callbackobj.grid_response["gridState"] new_selection = state.get('rowSelection', []) + print(f"Before: {self.last_rmd_selections}, {new_selection}") + if self.last_rmd_selections is not None and self.last_rmd_selections == new_selection: return if self.last_rmd_selections is None: @@ -422,16 +425,17 @@ def update_rmd_session(self, callbackobj): if self.last_rmd_selections == new_selection: return + self.counter += 1 self.topkey = f"toptable{self.counter}" to_drop = [int(x) for x in self.last_rmd_selections if x not in new_selection] to_add = [int(x) for x in new_selection if x not in self.last_rmd_selections] - self._update_general_table(self._filtered_rmds, to_drop, to_add) self.last_rmd_selections = new_selection + print(f"After: {self.last_rmd_selections}, {new_selection}") def annotation_coverage(self, annotations): diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index 14048a3..50a2120 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -1,3 +1,4 @@ +from os.path import normpath import streamlit as st import subprocess import io @@ -45,7 +46,7 @@ def download_data(tempdir): os.mkdir(outputdir) statemachine = st.session_state["statemachine"] filetype = st.session_state["dlft"] - statemachine.save_results(outputdir, filetype=filetype) + statemachine.save_results(outputdir, filetype=filetype, prediction_style="pairwise") with zipfile.ZipFile(f"{outputdir}/results.zip", mode='w', compression=zipfile.ZIP_DEFLATED) as zipf: for root, dirs, files in os.walk(outputdir): for file in files: @@ -226,6 +227,8 @@ def run_webapp(): inSeq.extend(file_sequences) st.success("Files uploaded.") + else: + st.session_state["statemachine"] = StateMachine() elif option == enter_option: with col1: @@ -244,6 +247,8 @@ def run_webapp(): originhash = hashlib.md5(("string" + field).encode()) record = EFMSequence(record, is_circular, originhash) inSeq = [record] + else: + st.session_state["statemachine"] = StateMachine() elif option == example_option: with col1: @@ -272,6 +277,12 @@ def run_webapp(): statemachine.import_sequences(inSeq, max_size=50000, webapp = True) st.session_state["last_text_input"] = field + for seq in statemachine.sequencestates.values(): + if not seq.predicted: + seq.efmsequence.call_predictions(strategy="pairwise") + seq.post_predict_processing() + seq.reset_selected_predictions() + if len(inSeq) == 1: disable_dropdown = True else: @@ -289,10 +300,6 @@ def run_webapp(): unique_features = seq_record.unique_annotations - if not seq_record.predicted: - seq_record.efmsequence.call_predictions(strategy="pairwise") - seq_record.post_predict_processing() - with col6: downloadfragment() From f22fe2f0fe2517c90cdc47c3178ef8b15db55808 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Mon, 26 May 2025 18:55:59 -0500 Subject: [PATCH 20/47] fix filtering of nested RMDs --- efmcalculator2/pipeline/filtering.py | 104 ++++++++++++++++++--------- 1 file changed, 72 insertions(+), 32 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index e261752..315742a 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -168,30 +168,29 @@ def filter_direct_repeats(rmd_dataframe, srs_dataframe, seq_len, ssr_dataframe, ) .sort(["first_repeat", "repeat_len"], descending=[False, True]) .with_columns( - pl.col("first_repeat").shift(1).alias("last_first_repeat"), - pl.col("second_repeat").shift(1).list.unique().alias("last_second_repeat"), - pl.col("repeat_len").shift(1).alias("last_len") + pl.col("first_repeat").shift(1).alias("prv_first_repeat"), + pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), + pl.col("repeat_len").shift(1).alias("prv_len") ) .explode(["second_repeat", "distance", "type"]) .with_row_index() ) - # Create a list of indices that should be deleted # Delete instances of smaller repeats that are in bigger repeats (ex. 2 copies of "AAGTCAT" and 3 copies of "AAGTCA". Delete the instance of "AAGTCA" that # corresponds to the "AAGTCAT" repeat and keep the other 2 pairwise repeats) filter_out = ( combined_dataframe .filter( - (pl.col("first_repeat") == pl.col("last_first_repeat")) & - (pl.col("last_second_repeat").list.contains(pl.col("second_repeat"))) & - (pl.col("repeat_len") < pl.col("last_len")) + (pl.col("first_repeat") == pl.col("prv_first_repeat")) & + (pl.col("prv_second_repeat").list.contains(pl.col("second_repeat"))) & + (pl.col("repeat_len") < pl.col("prv_len")) ) - .select("index").to_series().to_list() ) - - # Create another list of indices that should be deleted + combined_dataframe = combined_dataframe.join(filter_out, on="index", how="anti") + + # Delete shorter versions of the same repeat that start at different positions filter_out_2 = ( combined_dataframe @@ -202,42 +201,33 @@ def filter_direct_repeats(rmd_dataframe, srs_dataframe, seq_len, ssr_dataframe, pl.first("repeat_len"), pl.col("distance"), pl.col("type"), - pl.first("last_first_repeat"), - pl.first("last_second_repeat"), - pl.first("last_len"), pl.col("index") ) .with_columns( - pl.col("first_repeat").shift(1).alias("last_first_repeat"), - pl.col("second_repeat").shift(1).list.unique().alias("last_second_repeat"), - pl.col("repeat_len").shift(1).alias("last_len") + pl.col("first_repeat").shift(1).alias("prv_first_repeat"), + pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), + pl.col("repeat_len").shift(1).alias("prv_len") ) .explode(["repeat", "second_repeat", "distance", "type", "index"]) .with_columns( - (pl.col("first_repeat") - pl.col("last_first_repeat")).alias("difference") + (pl.col("first_repeat") - pl.col("prv_first_repeat")).alias("difference") ) .with_columns( (pl.col("first_repeat") - pl.col("difference")).alias("adjusted_first_repeat"), (pl.col("second_repeat") - pl.col("difference")).alias("adjusted_second_repeat") ) .filter( - (pl.col("adjusted_first_repeat") == pl.col("last_first_repeat")) & - (pl.col("last_second_repeat").list.contains(pl.col("adjusted_second_repeat"))) & - (pl.col("repeat_len") <= pl.col("last_len")) + (pl.col("adjusted_first_repeat") == pl.col("prv_first_repeat")) & + (pl.col("prv_second_repeat").list.contains(pl.col("adjusted_second_repeat"))) & + (pl.col("repeat_len") <= pl.col("prv_len")) ) - .select("index").to_series().to_list() - ) - - # Filter out repetas with indices in either of the lists - filtered_df = combined_dataframe.filter( - ~( - (pl.col("index").is_in(filter_out)) | - (pl.col("index").is_in(filter_out_2)) + #.select("index").to_series().to_list() ) - ) + + combined_dataframe = combined_dataframe.join(filter_out_2, on="index", how="anti") - # filter out SRS nested fully inside SSRs + # filter out SRS nested fully inside SSRs # if statement needed because cross join with an empty df creates an empty df if ssr_dataframe.height > 0: ssr_dataframe = ( @@ -294,8 +284,8 @@ def check_nested(row): # Apply function to each row - filtered_df = ( - filtered_df.with_columns( + combined_dataframe = ( + combined_dataframe.with_columns( pl.struct(["first_repeat", "second_repeat", "repeat_len"]) .map_elements(check_nested, return_dtype=pl.Boolean) .alias("nested") @@ -303,6 +293,56 @@ def check_nested(row): .filter(~pl.col("nested")) # Filter out rows where nested=True ) + + # Remove redundant repeats where positions of smaller repeat are different than larger repeat but are still fully contained + filter_out_3 = ( + combined_dataframe + .sort(["first_repeat", "repeat_len"], descending=[False, True]) + .with_columns( + (pl.col("first_repeat") + pl.col("repeat_len")).alias("first_end"), + (pl.col("second_repeat") + pl.col("repeat_len")).alias("second_end") + ) + .group_by("repeat", maintain_order=True) + .agg( + pl.col("first_repeat"), + pl.col("second_repeat"), + pl.col("repeat_len"), + pl.col("distance"), + pl.col("type"), + pl.col("index"), + pl.col("first_end"), + pl.col("second_end") + ) + .with_columns( + pl.col("first_repeat").shift(1).list.unique().alias("prv_first_repeat"), + pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), + pl.col("repeat_len").shift(1).alias("prv_len"), + pl.col("first_end").shift(1).list.unique().alias("prv_first_end"), + pl.col("second_end").shift(1).list.unique().alias("prv_second_end"), + ) + .with_columns( + pl.col("prv_first_repeat").fill_null([]), + pl.col("prv_first_end").fill_null([]), + pl.col("prv_second_repeat").fill_null([]), + pl.col("prv_second_end").fill_null([]), + ) + .explode(["first_repeat", "second_repeat", "repeat_len", "distance", "type", "index", "first_end", "second_end"]) + .explode(["prv_first_repeat", "prv_first_end"]) + .explode(["prv_second_repeat", "prv_second_end"]) + .filter( + ( + (pl.col("first_repeat") >= pl.col("prv_first_repeat")) & + (pl.col("first_end") <= pl.col("prv_first_end")) + ) & + (pl.col("second_repeat") >= pl.col("prv_second_repeat")) & + (pl.col("second_end") <= pl.col("prv_second_end")) + ) + # drop added columns so anti join can be performed + .drop(["first_end", "second_end", "prv_first_end", "prv_second_end"]) + ) + + filtered_df = combined_dataframe.join(filter_out_3, on="index", how="anti") + filtered_df = filtered_df.select("repeat", "repeat_len", "first_repeat", "second_repeat", "distance", "type") # split back into rmd_dataframe and srs_dataframe From 8a6d7930a0f4454df50918dc81e23c3589810cb8 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Mon, 26 May 2025 19:49:23 -0500 Subject: [PATCH 21/47] fix filtering of nested SSRs --- efmcalculator2/pipeline/filtering.py | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 315742a..57907da 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -46,15 +46,13 @@ def filter_ssrs(ssr_dataframe, seq_len, circular): joined = ( joined.filter( # scenario 1: ssr occupies the same space as another ssr, but has less count - # scenario 2: sr is a smaller version of anothr ssr + # scenario 2: ssr is a smaller version of anothr ssr ( (pl.col("start") >= pl.col("start_right")) & (pl.col("end") <= pl.col("end_right")) & - ( - (pl.col("count") <= pl.col("count_right")) & - # prevent nested SSR from being filtered out (GGCGGCGGCAGC...) - ((pl.col("end_right") - pl.col("end")).abs() < pl.col("repeat_len")) - ) + (pl.col("count") <= pl.col("count_right")) & + # prevent nested SSR from being filtered out (GGCGGCGGCAGC...) + (pl.col("repeat_len")*pl.col("count") > pl.col("repeat_len_right")) ) | # these repeats are alternate versions of other SSRs ( @@ -88,7 +86,7 @@ def filter_ssrs(ssr_dataframe, seq_len, circular): ( (pl.col("count") <= pl.col("count_right")) & # prevent nested SSR from being filtered out (GGCGGCGGCAGC...) - ((pl.col("end_right") - pl.col("end")).abs() < pl.col("repeat_len")) + (pl.col("repeat_len")*pl.col("count") > pl.col("repeat_len_right")) ) ) | # these repeats are alternate versions of other SSRs From c62ba34ae1782ceea185b3aeaf6331517dc161a0 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Tue, 27 May 2025 15:37:42 -0500 Subject: [PATCH 22/47] changes to RMD filtering to reduce memory usage --- efmcalculator2/pipeline/filtering.py | 51 ++++++++++++++++++---------- 1 file changed, 33 insertions(+), 18 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 57907da..ee7c10a 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -296,10 +296,7 @@ def check_nested(row): filter_out_3 = ( combined_dataframe .sort(["first_repeat", "repeat_len"], descending=[False, True]) - .with_columns( - (pl.col("first_repeat") + pl.col("repeat_len")).alias("first_end"), - (pl.col("second_repeat") + pl.col("repeat_len")).alias("second_end") - ) + .group_by("repeat", maintain_order=True) .agg( pl.col("first_repeat"), @@ -307,33 +304,51 @@ def check_nested(row): pl.col("repeat_len"), pl.col("distance"), pl.col("type"), - pl.col("index"), - pl.col("first_end"), - pl.col("second_end") + pl.col("index") ) .with_columns( - pl.col("first_repeat").shift(1).list.unique().alias("prv_first_repeat"), - pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), + (pl.col("first_repeat") + pl.col("repeat_len")).alias("first_end"), + (pl.col("second_repeat") + pl.col("repeat_len")).alias("second_end") + ) + .with_columns( + pl.col("first_repeat").shift(1).alias("prv_first_repeat"), + pl.col("second_repeat").shift(1).alias("prv_second_repeat"), pl.col("repeat_len").shift(1).alias("prv_len"), - pl.col("first_end").shift(1).list.unique().alias("prv_first_end"), - pl.col("second_end").shift(1).list.unique().alias("prv_second_end"), + pl.col("first_end").shift(1).alias("prv_first_end"), + pl.col("second_end").shift(1).alias("prv_second_end"), ) + .explode(["first_repeat", "first_end", "repeat_len", "distance", "type", "index"]) .with_columns( pl.col("prv_first_repeat").fill_null([]), pl.col("prv_first_end").fill_null([]), pl.col("prv_second_repeat").fill_null([]), pl.col("prv_second_end").fill_null([]), ) - .explode(["first_repeat", "second_repeat", "repeat_len", "distance", "type", "index", "first_end", "second_end"]) - .explode(["prv_first_repeat", "prv_first_end"]) - .explode(["prv_second_repeat", "prv_second_end"]) + .with_columns( + pl.struct(["prv_first_repeat", "prv_first_end", "first_repeat", "first_end"]).map_elements( + lambda row: any( + r <= row["first_repeat"] and e >= row["first_end"] + for r, e in zip(row["prv_first_repeat"], row["prv_first_end"]) + ), return_dtype=pl.Boolean + ).alias("first_repeat_redundant"), + pl.struct(["prv_second_repeat", "prv_second_end", "second_repeat", "second_end"]).map_elements( + lambda row: any( + r <= sr and e >= se + for r, e in zip(row["prv_second_repeat"], row["prv_second_end"]) + for sr, se in zip(row["second_repeat"], row["second_end"]) + ), return_dtype=pl.Boolean + ).alias("second_repeat_redundant") + ) + #.explode(["repeat_len", "distance", "type", "index"]) .filter( ( - (pl.col("first_repeat") >= pl.col("prv_first_repeat")) & - (pl.col("first_end") <= pl.col("prv_first_end")) + #(pl.col("first_repeat") >= pl.col("prv_first_repeat")) & + #(pl.col("first_end") <= pl.col("prv_first_end")) + pl.col("first_repeat_redundant") == True ) & - (pl.col("second_repeat") >= pl.col("prv_second_repeat")) & - (pl.col("second_end") <= pl.col("prv_second_end")) + (pl.col("second_repeat_redundant") == True) + #(pl.col("second_repeat") >= pl.col("prv_second_repeat")) & + #(pl.col("second_end") <= pl.col("prv_second_end")) ) # drop added columns so anti join can be performed .drop(["first_end", "second_end", "prv_first_end", "prv_second_end"]) From a6ba42cfb794439c77edac1c385424198af1e570 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 28 May 2025 10:57:09 -0500 Subject: [PATCH 23/47] Fix webapp forgetting incremental new files --- efmcalculator2/StateMachine.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/efmcalculator2/StateMachine.py b/efmcalculator2/StateMachine.py index 4ee30e2..15d75da 100644 --- a/efmcalculator2/StateMachine.py +++ b/efmcalculator2/StateMachine.py @@ -11,6 +11,7 @@ from .pipeline.mutation_rates import rip_score from .webapp.SequenceState import SequenceState from .utilities import sanitize_filename +from copy import deepcopy class ThreadSafeBar(Bar): def __init__(self, *args, **kwargs): @@ -54,10 +55,14 @@ def import_sequences(self, sequences, max_size=None, webapp = False): """Import newly uploaded sequences while retaining state of existing sequences""" # Import sequences without overwriting old ones new = {seq._originhash: seq for seq in sequences} + retained_states = {} for key in new: + print(key) if key in self.user_sequences: new[key] = self.user_sequences[key] - if new == self.user_sequences: + if webapp: + retained_states[key] = deepcopy(self.sequencestates[key]) + if new.keys() == self.user_sequences.keys(): return self.user_sequences = new @@ -66,7 +71,9 @@ def import_sequences(self, sequences, max_size=None, webapp = False): # Make webapp states if webapp: - self.sequencestates = {key: SequenceState(value) for key, value in self.user_sequences.items()} + self.sequencestates = {key: SequenceState(value) for key, value in self.user_sequences.items() if key not in retained_states.keys()} + self.sequencestates.update(retained_states) + # Update sequence names self.named_sequences = {} From 06a5e2df487e1f49339c2b73ead07b49cc4598f7 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 28 May 2025 11:58:19 -0500 Subject: [PATCH 24/47] Fix wonky ssr glyphs --- efmcalculator2/StateMachine.py | 1 - efmcalculator2/webapp/bokeh_plot.py | 8 ++++---- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/efmcalculator2/StateMachine.py b/efmcalculator2/StateMachine.py index 15d75da..40e71e6 100644 --- a/efmcalculator2/StateMachine.py +++ b/efmcalculator2/StateMachine.py @@ -57,7 +57,6 @@ def import_sequences(self, sequences, max_size=None, webapp = False): new = {seq._originhash: seq for seq in sequences} retained_states = {} for key in new: - print(key) if key in self.user_sequences: new[key] = self.user_sequences[key] if webapp: diff --git a/efmcalculator2/webapp/bokeh_plot.py b/efmcalculator2/webapp/bokeh_plot.py index 3f076e5..a0d0d97 100644 --- a/efmcalculator2/webapp/bokeh_plot.py +++ b/efmcalculator2/webapp/bokeh_plot.py @@ -310,7 +310,7 @@ def plot_ssr(fig, ssr_df): left_pos = row["start"] repeat_len = row["repeat_len"] y_height = row["level"]*MARKER_HEIGHT*1.5 - glyph = [[point[0]*repeat_len+left_pos, point[1]+OUTLINE_PADDING_Y] for point in ssr_shape] + glyph = [[point[0]*(repeat_len*row["count"])+left_pos, point[1]+OUTLINE_PADDING_Y] for point in ssr_shape] ssr_source["x"].append([x for x, _ in glyph]) ssr_source["y"].append([y+y_height+MARKER_HEIGHT*0.5 for _, y in glyph]) @@ -323,11 +323,11 @@ def plot_ssr(fig, ssr_df): ssr_source["sequence"].append(row["repeat"]*repeat_len) # Outline - outline = [[point[0]*repeat_len+left_pos, point[1]+OUTLINE_PADDING_Y] for point in ssr_shape] + outline = [[point[0]*(repeat_len*row["count"])+left_pos, point[1]+OUTLINE_PADDING_Y] for point in ssr_shape] outline_mods = [[-OUTLINE_PADDING_X, -OUTLINE_PADDING_Y], - [OUTLINE_PADDING_X+repeat_len, -OUTLINE_PADDING_Y], - [OUTLINE_PADDING_X+repeat_len, OUTLINE_PADDING_Y], + [OUTLINE_PADDING_X, -OUTLINE_PADDING_Y], + [OUTLINE_PADDING_X, OUTLINE_PADDING_Y], [-OUTLINE_PADDING_X, OUTLINE_PADDING_Y], [-OUTLINE_PADDING_X, -OUTLINE_PADDING_Y]] for i in range(len(outline)): From 050460acd9403c470c5a755e9d50c13465ca8d53 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 28 May 2025 12:09:00 -0500 Subject: [PATCH 25/47] Make webapp sequence columns editable --- efmcalculator2/webapp/SequenceState.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/efmcalculator2/webapp/SequenceState.py b/efmcalculator2/webapp/SequenceState.py index 22519fb..7a56711 100644 --- a/efmcalculator2/webapp/SequenceState.py +++ b/efmcalculator2/webapp/SequenceState.py @@ -137,7 +137,7 @@ def rebuild_top_table(self): builder.configure_selection(selection_mode='multiple', use_checkbox= True, pre_selected_rows= preselected_indices) builder.configure_grid_options(onCellMouseOver=cell_hover_handler) - builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat") + builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat", editable=True) builder.configure_column("mutation_rate", header_name="Mutation Rate", type=["numericColumn"], valueFormatter="x.toExponential(2)") builder.configure_column("annotations", header_name="Annotations", tooltipField="annotations") @@ -225,9 +225,8 @@ def rebuild_ssr_table(self): pandas_conversion = self._filtered_ssrs.to_pandas() builder = GridOptionsBuilder.from_dataframe(pandas_conversion) builder.configure_selection(selection_mode='multiple', use_checkbox= True, pre_selected_rows= preselected_indices) - builder.configure_grid_options(onCellMouseOver=cell_hover_handler) - builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat") + builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat", editable=True) builder.configure_column("repeat_len", header_name="Repeat Length", type=["numericColumn"]) builder.configure_column("start", header_name="Start", type=["numericColumn"]) builder.configure_column("count", header_name="Count", type=["numericColumn"]) @@ -311,7 +310,7 @@ def rebuild_srs_table(self): builder = GridOptionsBuilder.from_dataframe(pandas_conversion) builder.configure_selection(selection_mode='multiple', use_checkbox= True, pre_selected_rows= preselected_indices) builder.configure_grid_options(onCellMouseOver=cell_hover_handler) - builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat") + builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat", editable=True) builder.configure_column("repeat_len", header_name="Repeat Length", type=["numericColumn"]) builder.configure_column("first_repeat", header_name="First Repeat", type=["numericColumn"]) builder.configure_column("second_repeat", header_name="Second Repeat", type=["numericColumn"]) @@ -397,7 +396,7 @@ def rebuild_rmd_table(self): builder = GridOptionsBuilder.from_dataframe(pandas_conversion) builder.configure_selection(selection_mode='multiple', use_checkbox= True, pre_selected_rows= preselected_indices) builder.configure_grid_options(onCellMouseOver=cell_hover_handler) - builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat") + builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat", editable=True) builder.configure_column("repeat_len", header_name="Repeat Length", type=["numericColumn"]) builder.configure_column("first_repeat", header_name="First Repeat", type=["numericColumn"]) builder.configure_column("second_repeat", header_name="Second Repeat", type=["numericColumn"]) From 727318e708e266f8a0f8e287941346ff8e7c39bd Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Mon, 9 Jun 2025 14:22:48 -0500 Subject: [PATCH 26/47] fixed overfiltering of nested RMDs --- efmcalculator2/pipeline/filtering.py | 41 ++++++++++++++++++++-------- 1 file changed, 29 insertions(+), 12 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index ee7c10a..73e8493 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -157,20 +157,33 @@ def filter_direct_repeats(rmd_dataframe, srs_dataframe, seq_len, ssr_dataframe, ) ) .sort(["first_repeat", "repeat_len"], descending=[False, True]) - .group_by(pl.col("first_repeat"), pl.col("repeat")) + .group_by(pl.col("repeat")) .agg( + pl.col("first_repeat"), pl.col("second_repeat"), pl.first("repeat_len"), pl.col("distance"), pl.col("type") ) + .with_columns( + (pl.col("second_repeat").list.unique().list.eval(pl.element().count()).list.first() + 1).alias("num_positions") + ) + .explode(["first_repeat", "second_repeat", "distance", "type"]) + .group_by(pl.col("first_repeat"), pl.col("repeat")) + .agg( + pl.col("second_repeat"), + pl.first("repeat_len"), + pl.col("distance"), + pl.col("type"), + pl.col("num_positions") + ) .sort(["first_repeat", "repeat_len"], descending=[False, True]) .with_columns( pl.col("first_repeat").shift(1).alias("prv_first_repeat"), pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), pl.col("repeat_len").shift(1).alias("prv_len") ) - .explode(["second_repeat", "distance", "type"]) + .explode(["second_repeat", "distance", "type", "num_positions"]) .with_row_index() ) @@ -196,19 +209,22 @@ def filter_direct_repeats(rmd_dataframe, srs_dataframe, seq_len, ssr_dataframe, .agg( pl.col("repeat"), pl.col("second_repeat"), - pl.first("repeat_len"), + pl.col("repeat_len"), pl.col("distance"), pl.col("type"), - pl.col("index") + pl.col("index"), + pl.col("num_positions") ) .with_columns( pl.col("first_repeat").shift(1).alias("prv_first_repeat"), pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), - pl.col("repeat_len").shift(1).alias("prv_len") + pl.col("repeat_len").shift(1).fill_null([0]).alias("prv_len"), + pl.col("num_positions").shift(1).alias("prv_num_positions") + ) - .explode(["repeat", "second_repeat", "distance", "type", "index"]) + .explode(["repeat", "second_repeat", "repeat_len", "distance", "type", "index", "num_positions"]) .with_columns( - (pl.col("first_repeat") - pl.col("prv_first_repeat")).alias("difference") + (pl.col("first_repeat") - pl.col("prv_first_repeat")).alias("difference"), ) .with_columns( (pl.col("first_repeat") - pl.col("difference")).alias("adjusted_first_repeat"), @@ -217,11 +233,12 @@ def filter_direct_repeats(rmd_dataframe, srs_dataframe, seq_len, ssr_dataframe, .filter( (pl.col("adjusted_first_repeat") == pl.col("prv_first_repeat")) & (pl.col("prv_second_repeat").list.contains(pl.col("adjusted_second_repeat"))) & - (pl.col("repeat_len") <= pl.col("prv_len")) - ) - #.select("index").to_series().to_list() - ) - + (pl.col("num_positions") <= pl.col("prv_num_positions").list.max()) + ) + ) + #pl.Config(tbl_cols=-1) + #print(filter_out_2) + filter_out_2.to_pandas().to_excel("filter_out_2_new.xlsx") combined_dataframe = combined_dataframe.join(filter_out_2, on="index", how="anti") From 76b2e1664e8a4bf2a711d84cd6c95b5bc83059a6 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Mon, 9 Jun 2025 15:43:39 -0500 Subject: [PATCH 27/47] remove debugging print statemetns --- efmcalculator2/pipeline/filtering.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 73e8493..57e05f2 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -236,9 +236,6 @@ def filter_direct_repeats(rmd_dataframe, srs_dataframe, seq_len, ssr_dataframe, (pl.col("num_positions") <= pl.col("prv_num_positions").list.max()) ) ) - #pl.Config(tbl_cols=-1) - #print(filter_out_2) - filter_out_2.to_pandas().to_excel("filter_out_2_new.xlsx") combined_dataframe = combined_dataframe.join(filter_out_2, on="index", how="anti") From a062a65ba99e0822dbb319ae0aa43340f2319ffe Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Wed, 11 Jun 2025 11:59:30 -0500 Subject: [PATCH 28/47] srs/rmd filtering fix --- efmcalculator2/pipeline/filtering.py | 75 ++++++++++++++++------------ 1 file changed, 43 insertions(+), 32 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 57e05f2..0d10f64 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -203,40 +203,51 @@ def filter_direct_repeats(rmd_dataframe, srs_dataframe, seq_len, ssr_dataframe, # Delete shorter versions of the same repeat that start at different positions - filter_out_2 = ( - combined_dataframe - .group_by("first_repeat", maintain_order=True) - .agg( - pl.col("repeat"), - pl.col("second_repeat"), - pl.col("repeat_len"), - pl.col("distance"), - pl.col("type"), - pl.col("index"), - pl.col("num_positions") - ) - .with_columns( - pl.col("first_repeat").shift(1).alias("prv_first_repeat"), - pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), - pl.col("repeat_len").shift(1).fill_null([0]).alias("prv_len"), - pl.col("num_positions").shift(1).alias("prv_num_positions") + for i in range(2): + filter_out_2 = ( + combined_dataframe + .group_by("first_repeat", maintain_order=True) + .agg( + pl.col("repeat"), + pl.col("second_repeat"), + pl.col("repeat_len"), + pl.col("distance"), + pl.col("type"), + pl.col("index"), + pl.col("num_positions") + ) + .with_columns( + pl.col("first_repeat").shift(1).alias("prv_first_repeat"), + pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), + pl.col("repeat_len").shift(1).fill_null([0]).alias("prv_len"), + pl.col("num_positions").shift(1).alias("prv_num_positions") + ) + .explode(["repeat", "second_repeat", "repeat_len", "distance", "type", "index", "num_positions"]) + .with_columns( + (pl.col("first_repeat") - pl.col("prv_first_repeat")).alias("difference"), + ) + .with_columns( + (pl.col("first_repeat") - pl.col("difference")).alias("adjusted_first_repeat"), + (pl.col("second_repeat") - pl.col("difference")).alias("adjusted_second_repeat") + ) + .filter( + pl.when(i == 0) + # Filter out repeats that are definitely redundant first to avoid removing repeats that are redundant with + .then( + (pl.col("difference") <= pl.col("repeat_len")) & + (pl.col("adjusted_first_repeat") == pl.col("prv_first_repeat")) & + (pl.col("prv_second_repeat").list.contains(pl.col("adjusted_second_repeat"))) & + (pl.col("num_positions") <= pl.col("prv_num_positions").list.max()) + ) + .otherwise( + (pl.col("difference") <= pl.col("repeat_len")) & + (pl.col("adjusted_first_repeat") == pl.col("prv_first_repeat")) & + (pl.col("prv_second_repeat").list.contains(pl.col("adjusted_second_repeat"))) + ) + ) ) - .explode(["repeat", "second_repeat", "repeat_len", "distance", "type", "index", "num_positions"]) - .with_columns( - (pl.col("first_repeat") - pl.col("prv_first_repeat")).alias("difference"), - ) - .with_columns( - (pl.col("first_repeat") - pl.col("difference")).alias("adjusted_first_repeat"), - (pl.col("second_repeat") - pl.col("difference")).alias("adjusted_second_repeat") - ) - .filter( - (pl.col("adjusted_first_repeat") == pl.col("prv_first_repeat")) & - (pl.col("prv_second_repeat").list.contains(pl.col("adjusted_second_repeat"))) & - (pl.col("num_positions") <= pl.col("prv_num_positions").list.max()) - ) - ) - combined_dataframe = combined_dataframe.join(filter_out_2, on="index", how="anti") + combined_dataframe = combined_dataframe.join(filter_out_2, on="index", how="anti") # filter out SRS nested fully inside SSRs From f84366aab13f35163d98def8b327087b5f0bf08c Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 11 Jun 2025 11:09:51 -0700 Subject: [PATCH 29/47] Remove logo and move text to bottom --- efmcalculator2/webapp/webapp.py | 65 +++++++++++++-------------------- 1 file changed, 25 insertions(+), 40 deletions(-) diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index 50a2120..cea3c7f 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -154,29 +154,15 @@ def run_webapp(): st.session_state["statemachine"] = StateMachine() statemachine = st.session_state["statemachine"] - collogo,_,colbadge = st.columns([2,1,2], vertical_alignment="bottom") - with collogo: - st.markdown( - f""" -
- -

EFM Calculator

-
- """, - unsafe_allow_html=True - ) + col1,col2,col3 = st.columns([2,1,2]) + + with col1: try: from .._version import version_tuple st.markdown(f"Version {version_tuple[0]}.{version_tuple[1]}.{version_tuple[2]} ([{str(version_tuple[4])[1:8]}](https://www.github.com/barricklab/efmcalculator2/commit/{str(version_tuple[4]).split('.')[0][1:8]}))") except: pass - with colbadge: st.html(r'GitHub Repo stars') - - - col1,col2,col3 = st.columns([2,1,2]) - - with col1: upload_option = "Upload files (FASTA, GenBank, or CSV)" enter_option = "Copy/Paste Plain Text" example_option = "Example" @@ -188,16 +174,11 @@ def run_webapp(): inSeq = None - with col3: - st.write("The EFM Calculator predicts mutational hotspots as a result of DNA polymerase slippage. It classifies these hotspots into three categories, Short Sequence Repeats, Short Repeated Sequences, and Repeat Mediated Deletions. For more information, please see the paper. If you have found this tool helpful, please remember to cite it as well.") - st.write("Jack, B. R., Leonard, S. P., Mishler, D. M., Renda, B. A., Leon, D., Suárez, G. A., & Barrick, J. E. (2015). Predicting the Genetic Stability of Engineered DNA Sequences with the EFM Calculator. ACS Synthetic Biology, 4(8), 939–943. https://doi.org/10.1021/acssynbio.5b00068") - - with TemporaryDirectory() as tempdir: is_circular = True field = None if option == upload_option: - with col1: + with col3: is_circular = st.checkbox(label="Circular Prediction", value=True) upload_disclaimer = f"Total sequence length must be less than {MAX_SIZE+1}. CSV files must have a 'seq' column and may have a 'name' column." uploaded_files = st.file_uploader("Choose a file:", type=VALID_EXTS, accept_multiple_files = True) @@ -233,25 +214,26 @@ def run_webapp(): elif option == enter_option: with col1: is_circular = st.checkbox(label="Circular Prediction", value=True) - upload_disclaimer = f"""
-

Total sequence length must be less than {MAX_SIZE+1}.

-
""" - field = st.text_area("Input sequence here:", max_chars=MAX_SIZE) - st.markdown(upload_disclaimer, unsafe_allow_html=True) - field = field.replace("\n", "") - field = field.replace(" ", "") - field = "".join([i for i in field if not i.isdigit()]) - last_text_input = st.session_state.get("last_text_input", "") - if field: - record = SeqRecord(Seq(field), id="sequence") - originhash = hashlib.md5(("string" + field).encode()) - record = EFMSequence(record, is_circular, originhash) - inSeq = [record] - else: - st.session_state["statemachine"] = StateMachine() + with col3: + upload_disclaimer = f"""
+

Total sequence length must be less than {MAX_SIZE+1}.

+
""" + field = st.text_area("Input sequence here:", max_chars=MAX_SIZE) + st.markdown(upload_disclaimer, unsafe_allow_html=True) + field = field.replace("\n", "") + field = field.replace(" ", "") + field = "".join([i for i in field if not i.isdigit()]) + last_text_input = st.session_state.get("last_text_input", "") + if field: + record = SeqRecord(Seq(field), id="sequence") + originhash = hashlib.md5(("string" + field).encode()) + record = EFMSequence(record, is_circular, originhash) + inSeq = [record] + else: + st.session_state["statemachine"] = StateMachine() elif option == example_option: - with col1: + with col3: gbs = [] examples_path = "examples/" for infile_loc in glob.glob(os.path.join(examples_path, "*.gb")) + glob.glob(os.path.join(examples_path, "*.fasta")): @@ -375,3 +357,6 @@ def run_webapp(): add_vertical_space(4) seq_record.refreshed = False + + st.write("The EFM Calculator predicts mutational hotspots as a result of DNA polymerase slippage. It classifies these hotspots into three categories, Short Sequence Repeats, Short Repeated Sequences, and Repeat Mediated Deletions. For more information, please see the paper. If you have found this tool helpful, please remember to cite it as well.") + st.write("Jack, B. R., Leonard, S. P., Mishler, D. M., Renda, B. A., Leon, D., Suárez, G. A., & Barrick, J. E. (2015). Predicting the Genetic Stability of Engineered DNA Sequences with the EFM Calculator. ACS Synthetic Biology, 4(8), 939–943. https://doi.org/10.1021/acssynbio.5b00068") From cea1dfaa3f707009c3fc9005b319f932125e99d9 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 11 Jun 2025 11:18:34 -0700 Subject: [PATCH 30/47] Slightly better column sorting --- efmcalculator2/webapp/webapp.py | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index cea3c7f..4f01920 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -155,13 +155,7 @@ def run_webapp(): statemachine = st.session_state["statemachine"] col1,col2,col3 = st.columns([2,1,2]) - with col1: - try: - from .._version import version_tuple - st.markdown(f"Version {version_tuple[0]}.{version_tuple[1]}.{version_tuple[2]} ([{str(version_tuple[4])[1:8]}](https://www.github.com/barricklab/efmcalculator2/commit/{str(version_tuple[4]).split('.')[0][1:8]}))") - except: - pass st.html(r'GitHub Repo stars') upload_option = "Upload files (FASTA, GenBank, or CSV)" enter_option = "Copy/Paste Plain Text" @@ -174,14 +168,21 @@ def run_webapp(): inSeq = None + with col3: + try: + from .._version import version_tuple + st.markdown(f"Version {version_tuple[0]}.{version_tuple[1]}.{version_tuple[2]} ([{str(version_tuple[4])[1:8]}](https://www.github.com/barricklab/efmcalculator2/commit/{str(version_tuple[4]).split('.')[0][1:8]}))") + except: + pass + with TemporaryDirectory() as tempdir: is_circular = True field = None if option == upload_option: with col3: is_circular = st.checkbox(label="Circular Prediction", value=True) - upload_disclaimer = f"Total sequence length must be less than {MAX_SIZE+1}. CSV files must have a 'seq' column and may have a 'name' column." - uploaded_files = st.file_uploader("Choose a file:", type=VALID_EXTS, accept_multiple_files = True) + upload_disclaimer = f"Total sequence length must be less than {MAX_SIZE+1}. CSV files must have a 'seq' column and may have a 'name' column." + uploaded_files = st.file_uploader("Choose a file:", type=VALID_EXTS, accept_multiple_files = True) st.write(upload_disclaimer) if uploaded_files: inSeq = [] From 4a2464a74d97378217c4299dcbf846fb50991d9e Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 11 Jun 2025 12:15:35 -0700 Subject: [PATCH 31/47] Remove badge, add back logo, push down right column --- efmcalculator2/webapp/webapp.py | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index 4f01920..0d96154 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -154,9 +154,17 @@ def run_webapp(): st.session_state["statemachine"] = StateMachine() statemachine = st.session_state["statemachine"] - col1,col2,col3 = st.columns([2,1,2]) + col1,col2,col3 = st.columns([2,0.5,2]) with col1: - st.html(r'GitHub Repo stars') + st.markdown( + f""" +
+ +

EFM Calculator

+
+ """, + unsafe_allow_html=True) + upload_option = "Upload files (FASTA, GenBank, or CSV)" enter_option = "Copy/Paste Plain Text" example_option = "Example" @@ -169,6 +177,8 @@ def run_webapp(): inSeq = None with col3: + st.text("") + st.text("") try: from .._version import version_tuple st.markdown(f"Version {version_tuple[0]}.{version_tuple[1]}.{version_tuple[2]} ([{str(version_tuple[4])[1:8]}](https://www.github.com/barricklab/efmcalculator2/commit/{str(version_tuple[4]).split('.')[0][1:8]}))") @@ -271,7 +281,7 @@ def run_webapp(): else: disable_dropdown = False - col4,col5,col6 = st.columns([2,1,2]) + col4,col5,col6 = st.columns([2,0.5,2]) with col4: selected_sequence = st.selectbox( From 5afc53d23e46fe2fac3c280629a4c74447e8f699 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 11 Jun 2025 12:28:21 -0700 Subject: [PATCH 32/47] Uncolumn the input layout. --- efmcalculator2/webapp/webapp.py | 33 ++++++++++++++++----------------- 1 file changed, 16 insertions(+), 17 deletions(-) diff --git a/efmcalculator2/webapp/webapp.py b/efmcalculator2/webapp/webapp.py index 0d96154..c6e4ee8 100644 --- a/efmcalculator2/webapp/webapp.py +++ b/efmcalculator2/webapp/webapp.py @@ -225,23 +225,22 @@ def run_webapp(): elif option == enter_option: with col1: is_circular = st.checkbox(label="Circular Prediction", value=True) - with col3: - upload_disclaimer = f"""
-

Total sequence length must be less than {MAX_SIZE+1}.

-
""" - field = st.text_area("Input sequence here:", max_chars=MAX_SIZE) - st.markdown(upload_disclaimer, unsafe_allow_html=True) - field = field.replace("\n", "") - field = field.replace(" ", "") - field = "".join([i for i in field if not i.isdigit()]) - last_text_input = st.session_state.get("last_text_input", "") - if field: - record = SeqRecord(Seq(field), id="sequence") - originhash = hashlib.md5(("string" + field).encode()) - record = EFMSequence(record, is_circular, originhash) - inSeq = [record] - else: - st.session_state["statemachine"] = StateMachine() + upload_disclaimer = f"""
+

Total sequence length must be less than {MAX_SIZE+1}.

+
""" + field = st.text_area("Input sequence here:", max_chars=MAX_SIZE) + st.markdown(upload_disclaimer, unsafe_allow_html=True) + field = field.replace("\n", "") + field = field.replace(" ", "") + field = "".join([i for i in field if not i.isdigit()]) + last_text_input = st.session_state.get("last_text_input", "") + if field: + record = SeqRecord(Seq(field), id="sequence") + originhash = hashlib.md5(("string" + field).encode()) + record = EFMSequence(record, is_circular, originhash) + inSeq = [record] + else: + st.session_state["statemachine"] = StateMachine() elif option == example_option: with col3: From 0d621956ea4eee7145b4854562c6bf80b3f6f187 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Mon, 16 Jun 2025 12:06:54 -0500 Subject: [PATCH 33/47] fixed filtered out "TACTAGA" --- efmcalculator2/pipeline/filtering.py | 72 +++++++++++++++------------- 1 file changed, 38 insertions(+), 34 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 0d10f64..019166e 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -316,64 +316,68 @@ def check_nested(row): .filter(~pl.col("nested")) # Filter out rows where nested=True ) - - # Remove redundant repeats where positions of smaller repeat are different than larger repeat but are still fully contained - filter_out_3 = ( + # Re-sort dataframe + combined_dataframe = ( combined_dataframe .sort(["first_repeat", "repeat_len"], descending=[False, True]) - - .group_by("repeat", maintain_order=True) + .group_by(pl.col("repeat")) .agg( pl.col("first_repeat"), pl.col("second_repeat"), - pl.col("repeat_len"), + pl.first("repeat_len"), pl.col("distance"), - pl.col("type"), - pl.col("index") + pl.col("type") ) .with_columns( - (pl.col("first_repeat") + pl.col("repeat_len")).alias("first_end"), - (pl.col("second_repeat") + pl.col("repeat_len")).alias("second_end") + (pl.col("second_repeat").list.unique().list.eval(pl.element().count()).list.first() + 1).alias("num_positions") + ) + .explode(["first_repeat", "second_repeat", "distance", "type"]) + .group_by(pl.col("first_repeat"), pl.col("repeat")) + .agg( + pl.col("second_repeat"), + pl.first("repeat_len"), + pl.col("distance"), + pl.col("type"), + pl.col("num_positions") ) + .sort(["first_repeat", "repeat_len"], descending=[False, True]) .with_columns( pl.col("first_repeat").shift(1).alias("prv_first_repeat"), - pl.col("second_repeat").shift(1).alias("prv_second_repeat"), - pl.col("repeat_len").shift(1).alias("prv_len"), - pl.col("first_end").shift(1).alias("prv_first_end"), - pl.col("second_end").shift(1).alias("prv_second_end"), + pl.col("second_repeat").shift(1).list.unique().alias("prv_second_repeat"), + pl.col("repeat_len").shift(1).alias("prv_len") + ) + .explode(["second_repeat", "distance", "type", "num_positions"]) + .with_row_index() + ) + + + # Remove redundant repeats where positions of smaller repeat are different than larger repeat but are still fully contained + filter_out_3 = ( + combined_dataframe + .with_columns( + (pl.col("first_repeat") + pl.col("repeat_len")).alias("first_end"), + (pl.col("second_repeat") + pl.col("repeat_len")).alias("second_end"), + (pl.col("prv_first_repeat") + pl.col("prv_len")).alias("prv_first_end"), + (pl.col("prv_second_repeat") + pl.col("prv_len")).alias("prv_second_end"), ) - .explode(["first_repeat", "first_end", "repeat_len", "distance", "type", "index"]) .with_columns( - pl.col("prv_first_repeat").fill_null([]), - pl.col("prv_first_end").fill_null([]), + pl.col("prv_first_repeat").fill_null(0), + pl.col("prv_first_end").fill_null(0), pl.col("prv_second_repeat").fill_null([]), pl.col("prv_second_end").fill_null([]), ) .with_columns( - pl.struct(["prv_first_repeat", "prv_first_end", "first_repeat", "first_end"]).map_elements( - lambda row: any( - r <= row["first_repeat"] and e >= row["first_end"] - for r, e in zip(row["prv_first_repeat"], row["prv_first_end"]) - ), return_dtype=pl.Boolean - ).alias("first_repeat_redundant"), + ((pl.col("first_repeat") >= pl.col("prv_first_repeat")) & (pl.col("first_end") <= pl.col("prv_first_end"))).alias("first_repeat_redundant"), pl.struct(["prv_second_repeat", "prv_second_end", "second_repeat", "second_end"]).map_elements( lambda row: any( - r <= sr and e >= se + r <= row["second_repeat"] and e >= row["second_end"] for r, e in zip(row["prv_second_repeat"], row["prv_second_end"]) - for sr, se in zip(row["second_repeat"], row["second_end"]) ), return_dtype=pl.Boolean ).alias("second_repeat_redundant") ) - #.explode(["repeat_len", "distance", "type", "index"]) .filter( - ( - #(pl.col("first_repeat") >= pl.col("prv_first_repeat")) & - #(pl.col("first_end") <= pl.col("prv_first_end")) - pl.col("first_repeat_redundant") == True - ) & - (pl.col("second_repeat_redundant") == True) - #(pl.col("second_repeat") >= pl.col("prv_second_repeat")) & - #(pl.col("second_end") <= pl.col("prv_second_end")) + (pl.col("first_repeat_redundant") == True) & + (pl.col("second_repeat_redundant") == True) ) # drop added columns so anti join can be performed .drop(["first_end", "second_end", "prv_first_end", "prv_second_end"]) From 246ac3d228a7a100f9002c84c78edb26442922a1 Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Wed, 25 Jun 2025 12:16:32 -0700 Subject: [PATCH 34/47] Truncate very long sequences in mouseover --- efmcalculator2/webapp/bokeh_plot.py | 39 +++++++++++++++++++++++------ 1 file changed, 31 insertions(+), 8 deletions(-) diff --git a/efmcalculator2/webapp/bokeh_plot.py b/efmcalculator2/webapp/bokeh_plot.py index a0d0d97..a4226eb 100644 --- a/efmcalculator2/webapp/bokeh_plot.py +++ b/efmcalculator2/webapp/bokeh_plot.py @@ -14,6 +14,8 @@ INNER_HEIGHT = MARKER_HEIGHT-OUTLINE_PADDING_Y*2 ANNOTATION_HEIGHT = MARKER_HEIGHT/2 +WEBAPP_SEQ_TRUNCATE = 25 + def bokeh_plot(seqobj): # Figure boilerplate @@ -310,6 +312,11 @@ def plot_ssr(fig, ssr_df): left_pos = row["start"] repeat_len = row["repeat_len"] y_height = row["level"]*MARKER_HEIGHT*1.5 + + seq = row["repeat"]*repeat_len + if len(seq) > WEBAPP_SEQ_TRUNCATE: + seq = seq[:WEBAPP_SEQ_TRUNCATE] + "..." + glyph = [[point[0]*(repeat_len*row["count"])+left_pos, point[1]+OUTLINE_PADDING_Y] for point in ssr_shape] ssr_source["x"].append([x for x, _ in glyph]) @@ -320,7 +327,7 @@ def plot_ssr(fig, ssr_df): ssr_source["mutation_rate"].append(row["mutation_rate"]) ssr_source["line_width"].append(2) ssr_source["line_color"].append("black") - ssr_source["sequence"].append(row["repeat"]*repeat_len) + ssr_source["sequence"].append(seq) # Outline outline = [[point[0]*(repeat_len*row["count"])+left_pos, point[1]+OUTLINE_PADDING_Y] for point in ssr_shape] @@ -341,7 +348,7 @@ def plot_ssr(fig, ssr_df): ssr_outline_source["mutation_rate"].append(row["mutation_rate"]) ssr_outline_source["line_width"].append(3) ssr_outline_source["line_color"].append(color) - ssr_outline_source["sequence"].append(row["repeat"]*row["count"]) + ssr_outline_source["sequence"].append(seq) ssr_outline_source["monomer"].append(row["repeat"]) ssr_outline_source['count'].append(row["count"]) @@ -409,6 +416,10 @@ def plot_srs(fig, ssr_df): left_glyph = [[point[0]*repeat_len+left_pos, point[1]+OUTLINE_PADDING_Y] for point in rmd_shape] right_glyph = [[point[0]*repeat_len+right_pos, point[1]+OUTLINE_PADDING_Y] for point in rmd_shape] + seq = row["repeat"]*repeat_len + if len(seq) > WEBAPP_SEQ_TRUNCATE: + seq = seq[:WEBAPP_SEQ_TRUNCATE] + "..." + srs_source["x"].append([x for x, _ in left_glyph]) srs_source["y"].append([y+y_height+MARKER_HEIGHT*0.5 for _, y in left_glyph]) srs_source["x"].append([x for x, _ in right_glyph]) @@ -421,7 +432,7 @@ def plot_srs(fig, ssr_df): srs_source["mutation_rate"].append(row["mutation_rate"]) srs_source["line_width"].append(2) srs_source["line_color"].append("black") - srs_source["sequence"].append(row["repeat"]) + srs_source["sequence"].append(seq) srs_source["distance"].append(row["distance"]) srs_glyphs = fig.patches( @@ -462,6 +473,9 @@ def plot_srs(fig, ssr_df): right_pos = row["second_repeat"] repeat_len = row["repeat_len"] y_height = row["level"]*MARKER_HEIGHT*1.5 + seq = row["repeat"]*repeat_len + if len(seq) > WEBAPP_SEQ_TRUNCATE: + seq = seq[:WEBAPP_SEQ_TRUNCATE] + "..." if row["distance"] > OUTLINE_PADDING_X*4: # Distant SRSs left_outline = [[point[0]+left_pos, point[1]+OUTLINE_PADDING_Y] for point in outline_shape_left] left_outline_mods = [[-OUTLINE_PADDING_X, -OUTLINE_PADDING_Y], @@ -497,7 +511,7 @@ def plot_srs(fig, ssr_df): srs_outline_source["mutation_rate"].append(row["mutation_rate"]) srs_outline_source["line_width"].append(3) srs_outline_source["line_color"].append(color) - srs_outline_source["sequence"].append(row["repeat"]) + srs_outline_source["sequence"].append(seq) srs_outline_source["distance"].append(row["distance"]) @@ -530,7 +544,7 @@ def plot_srs(fig, ssr_df): srs_outline_source["mutation_rate"].append(row["mutation_rate"]) srs_outline_source["line_width"].append(3) srs_outline_source["line_color"].append(color) - srs_outline_source["sequence"].append(row["repeat"]) + srs_outline_source["sequence"].append(seq) srs_outline_source["distance"].append(row["distance"]) srs_glyphs_outline = fig.patches( @@ -596,6 +610,10 @@ def plot_rmd(fig, rmd_df): left_glyph = [[point[0]*repeat_len+left_pos, point[1]+OUTLINE_PADDING_Y] for point in rmd_shape] right_glyph = [[point[0]*repeat_len+right_pos, point[1]+OUTLINE_PADDING_Y] for point in rmd_shape] + seq = row["repeat"]*repeat_len + if len(seq) > WEBAPP_SEQ_TRUNCATE: + seq = seq[:WEBAPP_SEQ_TRUNCATE] + "..." + rmd_source["x"].append([x for x, _ in left_glyph]) rmd_source["y"].append([y+y_height+MARKER_HEIGHT*0.5 for _, y in left_glyph]) rmd_source["x"].append([x for x, _ in right_glyph]) @@ -608,7 +626,7 @@ def plot_rmd(fig, rmd_df): rmd_source["mutation_rate"].append(row["mutation_rate"]) rmd_source["line_width"].append(2) rmd_source["line_color"].append("black") - rmd_source["sequence"].append(row["repeat"]) + rmd_source["sequence"].append(seq) rmd_source["distance"].append(row["distance"]) rmd_glyphs = fig.patches( @@ -649,6 +667,11 @@ def plot_rmd(fig, rmd_df): right_pos = row["second_repeat"] repeat_len = row["repeat_len"] y_height = row["level"]*MARKER_HEIGHT*1.5 + + seq = row["repeat"]*repeat_len + if len(seq) > WEBAPP_SEQ_TRUNCATE: + seq = seq[:WEBAPP_SEQ_TRUNCATE] + "..." + if row["distance"] > OUTLINE_PADDING_X*4: # Distant rmds left_outline = [[point[0]+left_pos, point[1]+OUTLINE_PADDING_Y] for point in outline_shape_left] left_outline_mods = [[-OUTLINE_PADDING_X, -OUTLINE_PADDING_Y], @@ -684,7 +707,7 @@ def plot_rmd(fig, rmd_df): rmd_outline_source["mutation_rate"].append(row["mutation_rate"]) rmd_outline_source["line_width"].append(3) rmd_outline_source["line_color"].append(color) - rmd_outline_source["sequence"].append(row["repeat"]) + rmd_outline_source["sequence"].append(seq) rmd_outline_source["distance"].append(row["distance"]) @@ -717,7 +740,7 @@ def plot_rmd(fig, rmd_df): rmd_outline_source["mutation_rate"].append(row["mutation_rate"]) rmd_outline_source["line_width"].append(3) rmd_outline_source["line_color"].append(color) - rmd_outline_source["sequence"].append(row["repeat"]) + rmd_outline_source["sequence"].append(seq) rmd_outline_source["distance"].append(row["distance"]) rmd_glyphs_outline = fig.patches( From c60f4b378bd6da8b7474d55a3b0c262ffc506e0c Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Mon, 7 Jul 2025 11:02:20 -0700 Subject: [PATCH 35/47] Fix cant assign tuple when filtering by annotation --- efmcalculator2/webapp/SequenceState.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/efmcalculator2/webapp/SequenceState.py b/efmcalculator2/webapp/SequenceState.py index 7a56711..4fb92e0 100644 --- a/efmcalculator2/webapp/SequenceState.py +++ b/efmcalculator2/webapp/SequenceState.py @@ -455,7 +455,7 @@ def annotation_coverage(self, annotations): break else: # entirely outside - coverage.append((row['left_bound'], row['right_bound'])) + coverage.append([row['left_bound'], row['right_bound']]) base_coverage = 0 for region in coverage: base_coverage += region[1] - region[0] + 1 From 7df64b3123dd39a05117d8e96febcc500b6912cd Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Mon, 7 Jul 2025 11:32:40 -0700 Subject: [PATCH 36/47] One indexing for annotation data --- efmcalculator2/ingest/EFMSequence.py | 6 +++++- efmcalculator2/webapp/SequenceState.py | 2 +- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/efmcalculator2/ingest/EFMSequence.py b/efmcalculator2/ingest/EFMSequence.py index 642812d..7c684b1 100644 --- a/efmcalculator2/ingest/EFMSequence.py +++ b/efmcalculator2/ingest/EFMSequence.py @@ -129,7 +129,7 @@ def same_origin(self, other): else: return True -def sequence_to_features_df(sequence, circular=True): +def sequence_to_features_df(sequence, circular=True, onindex = False): """Takes genbank annotations and turns them into a polars dataframe""" features = sequence.features seqlen = len(sequence) @@ -203,4 +203,8 @@ def get_feature_bounds(feature_location): pl.col("right_bound").cast(pl.Int32) ) + if onindex: + df = df.with_columns(left_bound = pl.col("left_bound") +1, + right_bound = pl.col("right_bound") +1) + return df diff --git a/efmcalculator2/webapp/SequenceState.py b/efmcalculator2/webapp/SequenceState.py index 4fb92e0..070cae5 100644 --- a/efmcalculator2/webapp/SequenceState.py +++ b/efmcalculator2/webapp/SequenceState.py @@ -83,7 +83,7 @@ def unique_annotations(self): if not self.efmsequence.annotations: return None if isinstance(self._unique_annotations, dict) and self._unique_annotations == {}: - self._unique_annotations = sequence_to_features_df(self.efmsequence, self.efmsequence.is_circular) + self._unique_annotations = sequence_to_features_df(self.efmsequence, self.efmsequence.is_circular, self.efmsequence.oneindex) self._unique_annotations = self._unique_annotations.with_columns( pl.concat_str([pl.col("annotations"), pl.lit(" ("), pl.col("left_bound"), pl.lit("-"), pl.col("right_bound"), pl.lit(")")]).alias("annotationobjexpanded_names") ) From 5feb78f2337fdfecd07e28927f141760a1785050 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Wed, 23 Jul 2025 14:40:08 -0500 Subject: [PATCH 37/47] Classify SRS and RMD as "Tandem Repeat" when appropriate --- efmcalculator2/pipeline/filtering.py | 25 +++++++++++++++++++++++-- efmcalculator2/pipeline/post_process.py | 7 ++++++- 2 files changed, 29 insertions(+), 3 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 019166e..3c846e5 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -394,5 +394,26 @@ def check_nested(row): return rmd_dataframe, srs_dataframe -# No longer necessary filters (already covered by pairwise approach) -# - Delete rows with overlapping repeats and only 2 occurrences (not a real repeat) +# Rename sequences into "Tandem Repeat" when appropriate +def rename_tandem_repeat(repeat_dataframe, sequence, circular): + def check_tandem_repeat(row): + spacer = row["repeat_len"] + row["first_repeat"] + tandem_bp = row["repeat_len"] + row["second_repeat"] + if(circular): + if(tandem_bp > len(sequence)): + tandem_bp = tandem_bp - len(sequence) + if(sequence[spacer] == sequence[tandem_bp]): + return True + else: + return False + + repeat_dataframe = ( + repeat_dataframe + .with_columns( + pl.struct(["first_repeat", "second_repeat", "repeat_len"]) + .map_elements(check_tandem_repeat, return_dtype=pl.Boolean) + .alias("tandem_repeat") + ) + ) + + return repeat_dataframe \ No newline at end of file diff --git a/efmcalculator2/pipeline/post_process.py b/efmcalculator2/pipeline/post_process.py index 8c3feff..5515806 100644 --- a/efmcalculator2/pipeline/post_process.py +++ b/efmcalculator2/pipeline/post_process.py @@ -1,5 +1,5 @@ from .mutation_rates import ssr_mut_rate_vector, srs_mut_rate_vector, rmd_mut_rate_vector -from .filtering import filter_ssrs, filter_direct_repeats +from .filtering import filter_ssrs, filter_direct_repeats, rename_tandem_repeat from .features import assign_features_ssr, assign_features_rmd from ..constants import THRESHOLD @@ -21,6 +21,11 @@ def post_process(ssr_df, srs_df, rmd_df, seqobj, isCircular): srs_df = srs_df.filter(pl.col("mutation_rate") > THRESHOLD) rmd_df = rmd_df.filter(pl.col("mutation_rate") > THRESHOLD) + # Classify SRS and RMD as "Tandem Repeat" when appropriate + srs_df = rename_tandem_repeat(srs_df, seqobj, isCircular) + rmd_df = rename_tandem_repeat(rmd_df, seqobj, isCircular) + + # Apply annotations if seqobj.annotations: ssr_df = assign_features_ssr(ssr_df, seqobj, isCircular) From ae9a99d5d529b99a907c94766735b5410451746c Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Thu, 24 Jul 2025 09:44:54 -0500 Subject: [PATCH 38/47] only run tandem repeat assignment code on SRS/RMD with distance of 1 --- efmcalculator2/pipeline/filtering.py | 19 +++++++++++-------- 1 file changed, 11 insertions(+), 8 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 3c846e5..3c7c34a 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -397,20 +397,23 @@ def check_nested(row): # Rename sequences into "Tandem Repeat" when appropriate def rename_tandem_repeat(repeat_dataframe, sequence, circular): def check_tandem_repeat(row): - spacer = row["repeat_len"] + row["first_repeat"] - tandem_bp = row["repeat_len"] + row["second_repeat"] - if(circular): - if(tandem_bp > len(sequence)): - tandem_bp = tandem_bp - len(sequence) - if(sequence[spacer] == sequence[tandem_bp]): - return True + if(row["distance"] == 1): + spacer = row["repeat_len"] + row["first_repeat"] + tandem_bp = row["repeat_len"] + row["second_repeat"] + if(circular): + if(tandem_bp > len(sequence)): + tandem_bp = tandem_bp - len(sequence) + if(sequence[spacer] == sequence[tandem_bp]): + return True + else: + return False else: return False repeat_dataframe = ( repeat_dataframe .with_columns( - pl.struct(["first_repeat", "second_repeat", "repeat_len"]) + pl.struct(["first_repeat", "second_repeat", "repeat_len", "distance"]) .map_elements(check_tandem_repeat, return_dtype=pl.Boolean) .alias("tandem_repeat") ) From 2738574bf3474190c70b0cc52f2d72dbc9ea9683 Mon Sep 17 00:00:00 2001 From: kevin99111 <156483708+kevin99111@users.noreply.github.com> Date: Fri, 25 Jul 2025 12:32:41 -0500 Subject: [PATCH 39/47] update tandem repeat assignment to prevent error when second repeat includes last bp of sequence --- efmcalculator2/pipeline/filtering.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/efmcalculator2/pipeline/filtering.py b/efmcalculator2/pipeline/filtering.py index 3c7c34a..f62a3bf 100644 --- a/efmcalculator2/pipeline/filtering.py +++ b/efmcalculator2/pipeline/filtering.py @@ -403,8 +403,11 @@ def check_tandem_repeat(row): if(circular): if(tandem_bp > len(sequence)): tandem_bp = tandem_bp - len(sequence) - if(sequence[spacer] == sequence[tandem_bp]): - return True + if(tandem_bp < len(sequence)): + if(sequence[spacer] == sequence[tandem_bp]): + return True + else: + return False else: return False else: @@ -419,4 +422,4 @@ def check_tandem_repeat(row): ) ) - return repeat_dataframe \ No newline at end of file + return repeat_dataframe From 7d0e633994fabe573eddf758b154ef400dabc56a Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Fri, 22 Aug 2025 13:33:22 -0700 Subject: [PATCH 40/47] Pin streamlit-aggrid==1.1.7 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 6bb47d8..9c528a0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -37,7 +37,7 @@ dependencies = [ "numpy<2", "streamlit==1.43.0", "streamlit-extras", - "streamlit-aggrid", + "streamlit-aggrid==1.1.7", "streamlit_javascript", ] license = { text = "GPL-3.0" } From e90b48d6626b2a768132b1cbb90216b73dba973c Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Mon, 25 Aug 2025 13:00:11 -0700 Subject: [PATCH 41/47] Enforce showing TR column and order --- efmcalculator2/webapp/SequenceState.py | 28 +++++++++++++++++++++++++- 1 file changed, 27 insertions(+), 1 deletion(-) diff --git a/efmcalculator2/webapp/SequenceState.py b/efmcalculator2/webapp/SequenceState.py index 070cae5..19f3dd4 100644 --- a/efmcalculator2/webapp/SequenceState.py +++ b/efmcalculator2/webapp/SequenceState.py @@ -140,7 +140,6 @@ def rebuild_top_table(self): builder.configure_column("repeat", header_name="Sequence", tooltipField="repeat", editable=True) builder.configure_column("mutation_rate", header_name="Mutation Rate", type=["numericColumn"], valueFormatter="x.toExponential(2)") - builder.configure_column("annotations", header_name="Annotations", tooltipField="annotations") builder.configure_column("predid", hide = True) builder.configure_column("annotationobjects", hide = True) grid_options = builder.build() @@ -179,6 +178,7 @@ def ssr_webapp_table(self): """Streamlit aggrid table representing ssr data""" pandas_conversion = self._filtered_ssrs.to_pandas() + return AgGrid(pandas_conversion, gridOptions=self._ssr_webapp_state, height=500, @@ -223,6 +223,7 @@ def rebuild_ssr_table(self): self.last_ssr_selections = preselected_indices pandas_conversion = self._filtered_ssrs.to_pandas() + builder = GridOptionsBuilder.from_dataframe(pandas_conversion) builder.configure_selection(selection_mode='multiple', use_checkbox= True, pre_selected_rows= preselected_indices) builder.configure_grid_options(onCellMouseOver=cell_hover_handler) @@ -306,7 +307,18 @@ def rebuild_srs_table(self): if self.last_srs_selections is None: self.last_srs_selections = preselected_indices + order = [ + "repeat", + "repeat_len", + "count", + "start", + "mutation_rate", + "annotations", + "predid", + "annotationobjects" + ] pandas_conversion = self._filtered_srss.to_pandas() + pandas_conversion = pandas_conversion[[col for col in order if col in pandas_conversion.columns]] builder = GridOptionsBuilder.from_dataframe(pandas_conversion) builder.configure_selection(selection_mode='multiple', use_checkbox= True, pre_selected_rows= preselected_indices) builder.configure_grid_options(onCellMouseOver=cell_hover_handler) @@ -318,6 +330,7 @@ def rebuild_srs_table(self): builder.configure_column("mutation_rate", header_name="Mutation Rate", type=["numericColumn"], valueFormatter="x.toExponential(2)") builder.configure_column("annotations", header_name="Annotations", tooltipField="annotations") + builder.configure_column("tandem_repeat", header_name="Tandem Repeat", type=["boolColumn"]) builder.configure_column("predid", hide = True) builder.configure_column("annotationobjects", hide = True) @@ -392,7 +405,19 @@ def rebuild_rmd_table(self): if self.last_rmd_selections is None: self.last_rmd_selections = preselected_indices + order = [ + "repeat", + "repeat_len", + "count", + "start", + "mutation_rate", + "annotations", + "predid", + "annotationobjects" + ] + pandas_conversion = self._filtered_rmds.to_pandas() + pandas_conversion = pandas_conversion[[col for col in order if col in pandas_conversion.columns]] builder = GridOptionsBuilder.from_dataframe(pandas_conversion) builder.configure_selection(selection_mode='multiple', use_checkbox= True, pre_selected_rows= preselected_indices) builder.configure_grid_options(onCellMouseOver=cell_hover_handler) @@ -404,6 +429,7 @@ def rebuild_rmd_table(self): builder.configure_column("mutation_rate", header_name="Mutation Rate", type=["numericColumn"], valueFormatter="x.toExponential(2)") builder.configure_column("annotations", header_name="Annotations", tooltipField="annotations") + builder.configure_column("tandem_repeat", header_name="Tandem Repeat", type=["boolColumn"]) builder.configure_column("predid", hide = True) builder.configure_column("annotationobjects", hide = True) From 2b8ed3c72acec13a432a47fc91e8883d0bcae5ae Mon Sep 17 00:00:00 2001 From: Cameron Roots <38054423+croots@users.noreply.github.com> Date: Tue, 26 Aug 2025 11:17:42 -0700 Subject: [PATCH 42/47] Fix: Annotations overriding TR column --- efmcalculator2/pipeline/post_process.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/efmcalculator2/pipeline/post_process.py b/efmcalculator2/pipeline/post_process.py index 5515806..a02d453 100644 --- a/efmcalculator2/pipeline/post_process.py +++ b/efmcalculator2/pipeline/post_process.py @@ -21,15 +21,14 @@ def post_process(ssr_df, srs_df, rmd_df, seqobj, isCircular): srs_df = srs_df.filter(pl.col("mutation_rate") > THRESHOLD) rmd_df = rmd_df.filter(pl.col("mutation_rate") > THRESHOLD) - # Classify SRS and RMD as "Tandem Repeat" when appropriate - srs_df = rename_tandem_repeat(srs_df, seqobj, isCircular) - rmd_df = rename_tandem_repeat(rmd_df, seqobj, isCircular) - - # Apply annotations if seqobj.annotations: ssr_df = assign_features_ssr(ssr_df, seqobj, isCircular) srs_df = assign_features_rmd(srs_df, seqobj, isCircular) rmd_df = assign_features_rmd(rmd_df, seqobj, isCircular) + # Classify SRS and RMD as "Tandem Repeat" when appropriate + srs_df = rename_tandem_repeat(srs_df, seqobj, isCircular) + rmd_df = rename_tandem_repeat(rmd_df, seqobj, isCircular) + return ssr_df, srs_df, rmd_df From 0224a8be9416557cbdc6c28141459c4377659376 Mon Sep 17 00:00:00 2001 From: kevin99111 <156483708+kevin99111@users.noreply.github.com> Date: Mon, 27 Oct 2025 09:32:03 -0500 Subject: [PATCH 43/47] add new gam mut rates with updated numbers --- efmcalculator2/data/new_gam (1).csv | 22001 ++++++++++++++++++++++++++ 1 file changed, 22001 insertions(+) create mode 100644 efmcalculator2/data/new_gam 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+15,1985,5.48E-12 +15,1986,5.45E-12 +15,1987,5.42E-12 +15,1988,5.40E-12 +15,1989,5.37E-12 +15,1990,5.34E-12 +15,1991,5.31E-12 +15,1992,5.29E-12 +15,1993,5.26E-12 +15,1994,5.23E-12 +15,1995,5.21E-12 +15,1996,5.18E-12 +15,1997,5.16E-12 +15,1998,5.13E-12 +15,1999,5.10E-12 +15,2000,5.08E-12 From 4d88b5ccadfe9889462cdb304e5ca017062ab9bf Mon Sep 17 00:00:00 2001 From: kevin99111 <156483708+kevin99111@users.noreply.github.com> Date: Mon, 27 Oct 2025 09:33:01 -0500 Subject: [PATCH 44/47] change name of file --- efmcalculator2/data/{new_gam (1).csv => gam_df_new} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename efmcalculator2/data/{new_gam (1).csv => gam_df_new} (100%) diff --git a/efmcalculator2/data/new_gam (1).csv b/efmcalculator2/data/gam_df_new similarity index 100% rename from efmcalculator2/data/new_gam (1).csv rename to efmcalculator2/data/gam_df_new From 9587b0b35ef6c6527b6a1406977052e04ab4a5dd Mon Sep 17 00:00:00 2001 From: kevin99111 <156483708+kevin99111@users.noreply.github.com> Date: Mon, 27 Oct 2025 09:33:39 -0500 Subject: [PATCH 45/47] change name of file --- efmcalculator2/data/{gam_df_new => gam_df_new.csv} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename efmcalculator2/data/{gam_df_new => gam_df_new.csv} (100%) diff --git a/efmcalculator2/data/gam_df_new b/efmcalculator2/data/gam_df_new.csv similarity index 100% rename from efmcalculator2/data/gam_df_new rename to efmcalculator2/data/gam_df_new.csv From 1966c3e04485752045e7b450285703386e20c2b6 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Mon, 27 Oct 2025 09:38:55 -0500 Subject: [PATCH 46/47] fix column names of gam_df_new --- efmcalculator2/data/gam_df_new.csv | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/efmcalculator2/data/gam_df_new.csv b/efmcalculator2/data/gam_df_new.csv index 0994a0c..7980eee 100644 --- a/efmcalculator2/data/gam_df_new.csv +++ b/efmcalculator2/data/gam_df_new.csv @@ -1,4 +1,4 @@ -RBP_Length,TBD_length,Prediction +repeat_len,distance,mutation_rate 5,1,1.72E-09 5,2,1.70E-09 5,3,1.67E-09 From 8e283a94dc827598d04bbf757d534e22b3af8f31 Mon Sep 17 00:00:00 2001 From: kevin99111 Date: Mon, 27 Oct 2025 09:41:05 -0500 Subject: [PATCH 47/47] change code to use new gam mut rates --- efmcalculator2/pipeline/mutation_rates.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/efmcalculator2/pipeline/mutation_rates.py b/efmcalculator2/pipeline/mutation_rates.py index 073c15b..ebd015b 100644 --- a/efmcalculator2/pipeline/mutation_rates.py +++ b/efmcalculator2/pipeline/mutation_rates.py @@ -4,7 +4,7 @@ from ..constants import SUB_RATE try: - gam_result_filepath = filepath = os.path.dirname(sys.modules['efmcalculator2'].__file__)+'/data/gam_df.csv' + gam_result_filepath = filepath = os.path.dirname(sys.modules['efmcalculator2'].__file__)+'/data/gam_df_new.csv' except e: print("Error while loading gam results") exit(1)