This repository containins tools built using RDKit to make life easier for cheminformatics.
- add-column-to-sdf-files-in-a-directory.py: Can add a property to all SDF files in a folder with it's respective file name for easy backtracing. Requires RDKit.
- excel-to-sdf-conversion.py: Can convert an excel (.xlsx) file into an SDF file. Requires RDKit.
- random-sdf-selector.py: Can select a given number of molecules from an SDF file randomly for unbiased sampling. Requires RDKit.
- synthetic_accessibility_scorer_SYBA.py: Can calculate the synthetic accessibility scores for an SDF file. Requires RDKit and SYBA.
- e3fp.multiprocessor.ipynb: Can calculate the E3FP fingerprints for molecules in an SDF file. Requires RDKit and E3FP.
- plip-tools: Can generate pymol sessions for protein-ligand complexes in a folder (.pdb and .mae) formats.
- graph-featurizer: Functions to create graph objects as numpy arrays for molecules (.csv and .sdf) formats. Requires RDKit and networkx.