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pckroon
pysmiles

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

69K 160 24
kevinshen56714
emc-pypi

Python interface for Enhanced Monte Carlo (EMC)

1K 23 0
scbirlab
schemist

Organizing and processing tables of chemical structures.

805 2 0
AstraZeneca
chemicalx

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

274 776 102
scbirlab
lchemme

Training and applying large chemistry models for embeddings.

169 0 0
tjkessler
smiles-encoder

One-hot encoding for simple molecular-input line-entry system (SMILES) strings

154 0 0
tjkessler
smiles-autoencoder

Autoencoder for SMILES strings

137 0 0