2 results found Sort:

datamol-io
datamol datamol-io
51
466
apache-2.0
16
Molecular Processing Made Easy.
rdkit python molecule molecules drug-design drug-discovery cheminformatics medicinal-chemistry
Created 2021-02-23
1,462 commits to main branch, last one 4 months ago
quantaosun
Dock-MD-FEP quantaosun
9
46
mit
2
Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
gpu simulation medicinal-chemistry free-energy-perturbation
Created 2022-09-17
159 commits to main branch, last one 2 months ago