Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Repository Index
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Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
The official sources for the RDKit library
- cheminformatics
- c-plus-plus
- python
- rdkit
Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
The repository host gives no description.
CGRs, molecules and reactions manipulation