smiles-strings topic
List
smiles-strings repositories
Deep-Drug-Coder
181
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54
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A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
chemicalx
699
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89
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A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
pysmiles
137
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20
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A lightweight python-only library for reading and writing SMILES strings
get-chemical-smiles-by-cas-or-name
26
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5
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Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
PSP
24
Stars
7
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PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
QSARtuna
50
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10
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QSARtuna: QSAR model building with the optuna framework