schrodinger.rdkit.standardization module

schrodinger.rdkit.standardization.load_standardized_mols(path: str | pathlib.Path) → list[rdkit.Chem.rdchem.Mol]

Load and standardize valid molecules from a SMILES file.

Parameters:

path – path to a file containing one SMILES per line

Returns:

standardized molecules, excluding invalid entries

schrodinger.rdkit.standardization.standardize_mol(mol: Mol, uncharger: rdkit.Chem.MolStandardize.rdMolStandardize.Uncharger | None = None) → Mol

Return the largest fragment of a molecule in a neutralized state.

Parameters:

• mol – molecule to standardize

• uncharger – optional reusable RDKit uncharger