Search Results - RepositoryStats

89

735

apache-2.0

21

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 about a year ago

56

189

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 4 years ago

21

152

apache-2.0

3

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

python smiles hacktoberfest smiles-strings writing-smiles cheminformatics

Created 2018-04-05

243 commits to master branch, last one 2 months ago

6

73

mit

2

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

s4 chemistry deep-learning smiles-strings cheminformatics state-space-models de-novo-drug-design chemical-language-models

Created 2023-09-21

17 commits to main branch, last one 8 months ago

6

35

mit

0

Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.

cas python3 selenium chemistry automation smiles-strings cheminformatics

Created 2021-10-23

17 commits to main branch, last one 2 years ago