MolVS
github.com/mcs07/molvsMolecule validation and standardization based on [RDKit](http://www.rdkit.org/).
Sourced from
- Awesome Cheminformatics — github.com/mcs07/molvs
- GitHub — github.com/mcs07/molvs
Related resources
- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.
Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.
Hari5115/molecular-odor-predictor
by Hari5115A PyTorch MLP that predicts odor descriptors from a molecule's SMILES string using Morgan (ECFP4) fingerprints. Given any molecule, the model outputs a smell profile across 50 odor categories.
Active04 months ago
Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)