3 results found Sort:

datamol-io
datamol datamol-io
53
482
apache-2.0
15
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 9 months ago
quantaosun
Dock-MD-FEP quantaosun
11
51
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 7 months ago
nrflynn2
ml-drug-discovery nrflynn2
8
32
apache-2.0
5
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
book notebooks deep-learning drug-discovery cheminformatics machine-learning medicinal-chemistry medicine-applications
Created 2023-07-10
44 commits to main branch, last one 8 days ago