| rdkit/rdkit |
2,323 |
|
0 |
21 |
about 2 years ago |
43 |
October 25, 2022 |
938 |
bsd-3-clause |
HTML |
| The official sources for the RDKit library |
| scipipe/scipipe |
1,010 |
|
0 |
0 |
over 2 years ago |
47 |
October 14, 2021 |
51 |
mit |
Go |
| Robust, flexible and resource-efficient pipelines using Go and the commandline |
| lmmentel/awesome-python-chemistry |
971 |
|
0 |
0 |
over 2 years ago |
0 |
|
2 |
other |
|
| A curated list of Python packages related to chemistry |
| lightaime/deep_gcns_torch |
940 |
|
0 |
0 |
over 3 years ago |
0 |
|
4 |
mit |
Python |
| Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org |
| openbabel/openbabel |
927 |
|
0 |
6 |
about 2 years ago |
2 |
November 02, 2021 |
614 |
gpl-2.0 |
C++ |
| Open Babel is a chemical toolbox designed to speak the many languages of chemical data. |
| mims-harvard/TDC |
889 |
|
0 |
4 |
over 2 years ago |
32 |
January 27, 2023 |
34 |
mit |
Jupyter Notebook |
| Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science |
| volkamerlab/teachopencadd |
624 |
|
0 |
0 |
about 2 years ago |
5 |
September 03, 2022 |
56 |
cc-by-4.0 |
Jupyter Notebook |
| TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data |
| awslabs/dgl-lifesci |
558 |
|
0 |
4 |
almost 3 years ago |
17 |
December 21, 2022 |
25 |
apache-2.0 |
Python |
| Python package for graph neural networks in chemistry and biology |
| datamol-io/datamol |
526 |
|
0 |
14 |
almost 2 years ago |
82 |
December 09, 2023 |
6 |
apache-2.0 |
Python |
| Molecular Processing Made Easy. |
| CalebBell/thermo |
517 |
|
3 |
12 |
over 2 years ago |
59 |
September 17, 2023 |
8 |
mit |
Python |
| Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL) |
