chemprop.models.utils

Functions

save_model(path, model[, output_columns])
load_model(path[, multicomponent, mol_atom_bond])
load_output_columns(path)

Module Contents

chemprop.models.utils.save_model(path, model, output_columns=None)

Parameters:

• path (os.PathLike)

• model (chemprop.models.model.MPNN | chemprop.models.mol_atom_bond.MolAtomBondMPNN | chemprop.models.multi.MulticomponentMPNN)

• output_columns (list[str] | tuple[list[str] | None, list[str] | None, list[str] | None] | None)

Return type:

None

chemprop.models.utils.load_model(path, multicomponent=False, mol_atom_bond=False)

Parameters:

• path (os.PathLike)

• multicomponent (bool)

• mol_atom_bond (bool)

Return type:

chemprop.models.model.MPNN | chemprop.models.multi.MulticomponentMPNN | chemprop.models.mol_atom_bond.MolAtomBondMPNN

chemprop.models.utils.load_output_columns(path)

Parameters:

path (os.PathLike)

Return type:

list[str] | tuple[list[str] | None, list[str] | None, list[str] | None] | None