Search Results - RepositoryStats

89

700

apache-2.0

22

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

drug torch pharma smiles biology pytorch geometry chemistry drug-pair torchdrug polypharmacy deep-learning deep-chemistry drug-discovery smiles-strings drug-interaction machine-learning graph-neural-network geometric-deep-learning

Created 2021-12-06

318 commits to main branch, last one 9 months ago

54

183

mit

4

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

molecules autoencoders denovo-design drug-discovery neural-network smiles-strings lstm-neural-networks

Created 2019-05-29

78 commits to master branch, last one 3 years ago

20

140

apache-2.0

4

A lightweight python-only library for reading and writing SMILES strings

python smiles hacktoberfest smiles-strings writing-smiles cheminformatics

Created 2018-04-05

172 commits to master branch, last one 26 days ago

11

51

unknown

3

QSARtuna: QSAR model building with the optuna framework

qsar optuna compchem qsar-models smiles-strings computational-chemistry hyperparameter-optimization

Created 2022-01-21

16 commits to master branch, last one 2 months ago