The official sources for the RDKit library
- cheminformatics
- c-plus-plus
- python
- rdkit
Repository Index
47,133 repositories indexed
1–9 of 9 · Most stars
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
The Chemistry Development Kit
- code4lib
- chemistry
- java
- cheminformatics
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
a unified framework for modeling chemically reactive systems
- chemical-equilibrium
- chemical-kinetics
- reactive-transport
- chemical-reactions
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry