selfies
Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and MOSES-style metrics.
⬢⬢⬢ Organizing and processing tables of chemical structures.
Peptide <-> SMILES utilities for monomer peptides with non-canonical residues, terminal modifications, and selected cyclizations.
A flexible library for rendering molecular structures from various string representations
