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The Top 10 Cheminformatics Open Source Projects
Open source projects categorized as Cheminformatics
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rdkit/rdkit
⭐
2,323
The official sources for the RDKit library
dependent packages
0
total releases
0
most recent commit
about 2 years ago
scipipe/scipipe
⭐
1,010
Robust, flexible and resource-efficient pipelines using Go and the commandline
dependent packages
0
total releases
0
most recent commit
over 2 years ago
lmmentel/awesome-python-chemistry
⭐
971
A curated list of Python packages related to chemistry
dependent packages
0
total releases
0
most recent commit
over 2 years ago
lightaime/deep_gcns_torch
⭐
940
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
dependent packages
0
total releases
0
most recent commit
over 3 years ago
openbabel/openbabel
⭐
927
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
dependent packages
0
total releases
0
most recent commit
about 2 years ago
mims-harvard/TDC
⭐
889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages
0
total releases
0
most recent commit
over 2 years ago
volkamerlab/teachopencadd
⭐
624
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
dependent packages
0
total releases
0
most recent commit
about 2 years ago
awslabs/dgl-lifesci
⭐
558
Python package for graph neural networks in chemistry and biology
dependent packages
0
total releases
0
most recent commit
almost 3 years ago
datamol-io/datamol
⭐
526
Molecular Processing Made Easy.
dependent packages
0
total releases
0
most recent commit
almost 2 years ago
CalebBell/thermo
⭐
517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages
0
total releases
0
most recent commit
over 2 years ago
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