Smiles Strings Python Packages

pysmiles

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

emc-pypi

Python interface for Enhanced Monte Carlo (EMC)

molecode

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.

chemicalx

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

schemist

⬢⬢⬢ Organizing and processing tables of chemical structures.

smiles-autoencoder

Autoencoders for SMILES strings

smiles-encoder

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

lchemme

Training and applying large chemistry models for embeddings.