Converting peptidoforms to residue SMILES using the PSI-MOD CV
Project description
Residuum
Converting peptidoforms to residue SMILES using the PSI-MOD CV
Overview
Residuum converts peptide sequences in ProForma notation to a list of residue-level SMILES representations. It resolves modifications through the PSI-MOD ontology, supporting multiple modification formats.
Features
- ProForma parsing: Leverage Pyteomics for full ProForma v2 support
- PSI-MOD resolving: Query modifications by accession, name, or synonym
- Multiple formats: Support MOD:XXXXX, UNIMOD:XXX, modification names, custom SMILES
- Smart matching: Exact, approximate (parent terms), and fallback strategies
- Terminal handling: Automatic N-term/C-term SMILES reformatting to add H2N- and -COOH groups
Installation
pip install residuum
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