The official sources for the RDKit library
- cheminformatics
- c-plus-plus
- python
- rdkit
Repository Index
71,235 visible repositories in the index
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FAIR Chemistry's library of machine learning methods for chemistry
WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry