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interface-jupyter

Here are 15 public repositories matching this topic...

Scindices / AngelRuizMoreno--Jupyter_Dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

lang-python status-archived task-visualization role-application domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-jupyter status-published scope-focused domain-drug-discovery task-docking method-physics entity-complex

Updated Oct 30, 2023
Jupyter Notebook

Scindices / jivankandel--PUResNet

Predicting protein-ligand binding sites using deep convolutional neural network

lang-python status-archived interface-cli method-deep-learning role-application domain-structural-biology entity-protein interface-jupyter status-published scope-focused domain-drug-discovery task-binding-site entity-complex

Updated Sep 23, 2024
Python

Scindices / aspuru-guzik-group--stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

entity-graph role-library lang-python status-archived domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery task-featurization task-molecular-generation

Updated Aug 13, 2024
Jupyter Notebook

Scindices / sokrypton--ColabFold

Making Protein folding accessible to all!

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein interface-jupyter status-published status-packaged-pypi status-packaged-conda scope-focused entity-complex interface-gpu task-structure-prediction

Updated Jul 25, 2026
Jupyter Notebook

Scindices / nglviewer--nglview

Jupyter widget to interactively view molecular structures and trajectories

status-active lang-python lang-javascript interface-web task-visualization role-plugin domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-jupyter status-published status-packaged-pypi status-packaged-conda scope-focused domain-molecular-simulation entity-trajectory role-viewer

Updated Feb 2, 2026
Jupyter Notebook

Scindices / alanwilter--acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

status-active lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation scope-swissknife task-ligand-prep task-parameterization task-forcefield

Updated May 20, 2026
Python

Scindices / volkamerlab--teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

status-active lang-python interface-cli task-workflow role-application domain-structural-biology domain-cheminformatics entity-protein entity-small-molecule interface-jupyter status-published status-packaged-pypi status-packaged-conda domain-drug-discovery method-rule-based scope-suite

Updated Jul 23, 2026
Jupyter Notebook

Scindices / BioPandas--biopandas

Working with molecular structures in pandas DataFrames

status-active role-library lang-python domain-structural-biology domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published status-packaged-pypi status-packaged-conda scope-focused

Updated May 22, 2026
Python

Scindices / AngelRuizMoreno--ConcensusPharmacophore

Consensus pharmacophore for Drug Design

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery ecosystem-rdkit task-pharmacophore

Updated Aug 22, 2025
Jupyter Notebook

Scindices / uibcdf--molsysviewer

A Mol*-powered 3D viewer for molecular systems, integrated naturally within the MolSysSuite ecosystem.

status-active lang-python interface-web task-visualization domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-jupyter status-published scope-focused entity-trajectory role-viewer ecosystem-molsys

Updated Jul 27, 2026
Python

Scindices / HITS-MCM--MD-IFP

MD trajectory analysis using protein-ligand Interaction Fingerprints

status-active lang-python role-application method-chemoinformatics entity-protein entity-small-molecule interface-jupyter status-published scope-focused domain-drug-discovery entity-complex domain-molecular-simulation task-trajectory-analysis entity-trajectory ecosystem-mdanalysis task-interaction-analysis

Updated Sep 23, 2025
Jupyter Notebook

Scindices / instadeepai--nucleotide-transformer

Foundation Models for Genomics & Transcriptomics

status-active lang-python domain-bioinformatics method-deep-learning role-framework interface-api interface-jupyter status-published scope-focused entity-nucleic-acid method-language-model task-sequence-analysis entity-sequence domain-genomics

Updated Feb 24, 2026
Jupyter Notebook

Scindices / wolberlab--dynophores

Dynamic pharmacophore modeling of molecular interactions

role-library lang-python status-archived method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published status-packaged-conda domain-drug-discovery entity-complex method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory scope-swissknife task-pharmacophore task-interaction-analysis

Updated Apr 26, 2024
Promela

Scindices / tlint101--pharmacophore-toolkit

Generate Simple Pharmacophore Models with RDKit

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-packaged-pypi scope-focused domain-drug-discovery ecosystem-rdkit task-pharmacophore

Updated Mar 10, 2026
Jupyter Notebook

Scindices / eflynn8--pharmacophore-diffusion

PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery entity-complex task-pharmacophore method-diffusion

Updated Jan 6, 2026
Python

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