awesome-python-chemistry by lmmentel

A curated list of Python packages related to chemistry

created at Jan. 30, 2017, 9:10 a.m.

55 +0

1,029 +1

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mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

created at Nov. 8, 2012, 10:01 p.m.

48 +0

554 +2

270 +1

deeplearning-biology by hussius

A list of deep learning implementations in biology

created at June 1, 2016, 8:44 p.m.

230 +0

1,959 +2

472 +0

chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

created at Jan. 25, 2019, 11:33 p.m.

38 +0

1,568 +9

545 +1

deepchem by deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

created at Sept. 24, 2015, 11:20 p.m.

147 +0

5,153 +14

1,620 +2