smiles-strings topic
Deep-Drug-Coder
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
pysmiles
A lightweight python-only library for reading and writing SMILES strings
get-chemical-smiles-by-cas-or-name
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
PSP
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
QSARtuna
QSARtuna: QSAR model building with the optuna framework
s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"