datamol.io is an open-source toolkit and ecosystem that simplifies molecular processing and featurization workflows for ML scientists in drug discovery.
Learn more at https://datamol.io/.
- Datamol - Molecular Processing Made Easy.
- Molfeat - The hub for all your molecular featurizers.
- Graphium - Scaling molecular GNNs to infinity.
- Medchem - Molecular filtering for drug discovery.
- SAFE - A single model for all your molecular design tasks.
- Splito - Machine Learning dataset splitting for life sciences.