Create get_smiles.py - Githubissues

ExcitedStates / qfit-3.0

qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.

MIT License

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Create get_smiles.py #441

Closed jessicaflowers closed 5 days ago

jessicaflowers commented 1 week ago

create a script that will fetch a SMILES string for a given ligand ID using the RCSB PDB REST API

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Description of the Change

Add script that can fetch a SMILES string for a given ligand ID using the RCSB PDB REST API.

Release Notes

Add script that can fetch a SMILES string for a given ligand ID