Ligand Parameterisation

BATTER ships a lightweight parameterisation toolkit that converts staged ligand inputs into a content-addressed store of AMBER or OpenFF artefacts. The main entry point is batter.param.ligand.batch_ligand_process(), which produces GAFF/GAFF2 mol2/frcmod/lib bundles or OpenFF prmtop files that can be reused across simulations.

Typical usage

from batter.param.ligand import batch_ligand_process

hashes, metadata = batch_ligand_process(
    ligand_paths={
        "ligA": "ligands/adp.sdf",
        "ligB": "ligands/amp.mol2",
    },
    output_path="cache/ligands",
    ligand_ff="gaff2",
    charge_method="am1bcc",
)

print("Prepared hashes:", hashes)
print("Canonical SMILES:", metadata["ligands/adp.sdf"][1])

API Reference