Recovering SMILES strings from Morgan (ECFP) fingerprints with a conditional transformer decoder and an exact RDKit oracle
Code to reproduce experiments of "Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representation"
Molecular substructure graph attention network for molecular property identification in drug discovery. This is the starting point for my thesis project and is the fork of a repository from the paper https://doi.org/10.1016/j.patcog.2022.108659
Parallelized CLI tool for rapid ECFP fingerprint generation from SMILES datasets.
Topological molecular fingerprinting (ECFP4/ECFP6), chemical similarity matrix, and Lipinski/Veber bioavailability screening in Python.
RLEC: an extended connectivity interaction fingerprint for RNA-ligand systems. Python package for RNA-ligand binding affinity prediction.
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