WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
Repository Index
47,133 repositories indexed
1–10 of 10 · Most stars
a molecular descriptor calculator
Descriptor computation(chemistry) and (optional) storage for machine learning
ChEMBL database structure pipelines
A script to run structural alerts using the RDKit and ChEMBL
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
CGRs, molecules and reactions manipulation
ChemMine Tools: open source web framework for small molecule analysis
WebGL molecule viewer made with Babylon.js
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation