Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
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Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
- cheminformatics
- dft-calculations
- automation
- feature
A cheminformatics extension for the SQLAlchemy database toolkit.