Finding-Similar-Compounds

Searching for similar compounds from a library

Compound_Library_SMILES_ETL.ipynb

Jupyter notebook to extract and validate SMILES codes for all compounds present in the library.

Jupyter notebook to find library compounds that are similar to query. Query should be provided in SMILES format.

Name		Name	Last commit message	Last commit date
Compound_Library_SMILES_ETL.ipynb		Compound_Library_SMILES_ETL.ipynb
L1021-DiscoveryProbe-FDA-approved-Drug-Library(1).xlsx		L1021-DiscoveryProbe-FDA-approved-Drug-Library(1).xlsx
L1021-DiscoveryProbe-FDA-approved-Drug-Library_Updated.csv		L1021-DiscoveryProbe-FDA-approved-Drug-Library_Updated.csv
README.md		README.md
Similarity Search SMILES library.ipynb		Similarity Search SMILES library.ipynb