def process_args(self) -> None:
# Load checkpoint paths
self.checkpoint_paths = get_checkpoint_paths(
checkpoint_path=self.checkpoint_path,
checkpoint_paths=self.checkpoint_paths,
checkpoint_dir=self.checkpoint_dir,
)
# Validate features
if self.features_generator is not None and 'rdkit_2d_normalized' in self.features_generator and self.features_scaling:
raise ValueError(
'When using rdkit_2d_normalized features, --no_features_scaling must be specified.'
)
if self.smiles_columns is None:
self.smiles_columns = [None] * self.number_of_molecules
elif len(self.smiles_columns) != self.number_of_molecules:
raise ValueError(
'Length of smiles_columns must match number_of_molecules.')
# Validate atom descriptors
if (self.atom_descriptors is None) != (self.atom_descriptors_path is
None):
raise ValueError(
'If atom_descriptors is specified, then an atom_descriptors_path must be provided '
'and vice versa.')
if self.atom_descriptors is not None and self.number_of_molecules > 1:
raise NotImplementedError(
'Atom descriptors are currently only supported with one molecule '
'per input (i.e., number_of_molecules = 1).')
set_cache_mol(not self.no_cache_mol)
def process_args(self) -> None:
# Load checkpoint paths
self.checkpoint_paths = get_checkpoint_paths(
checkpoint_path=self.checkpoint_path,
checkpoint_paths=self.checkpoint_paths,
checkpoint_dir=self.checkpoint_dir,
)
# Validate features
if (self.features_generator is not None
and "rdkit_2d_normalized" in self.features_generator
and self.features_scaling):
raise ValueError(
"When using rdkit_2d_normalized features, --no_features_scaling must be specified."
)
# Validate atom descriptors
if (self.atom_descriptors is None) != (self.atom_descriptors_path is
None):
raise ValueError(
"If atom_descriptors is specified, then an atom_descriptors_path must be provided "
"and vice versa.")
if self.atom_descriptors is not None and self.number_of_molecules > 1:
raise NotImplementedError(
"Atom descriptors are currently only supported with one molecule "
"per input (i.e., number_of_molecules = 1).")
# Validate bond descriptors
if self.bond_features_path is not None and self.number_of_molecules > 1:
raise NotImplementedError(
"Bond descriptors are currently only supported with one molecule "
"per input (i.e., number_of_molecules = 1).")
set_cache_mol(not self.no_cache_mol)
def process_args(self) -> None:
# Load checkpoint paths
self.checkpoint_paths = get_checkpoint_paths(
checkpoint_path=self.checkpoint_path,
checkpoint_paths=self.checkpoint_paths,
checkpoint_dir=self.checkpoint_dir,
)
# Validate features
if self.features_generator is not None and 'rdkit_2d_normalized' in self.features_generator and self.features_scaling:
raise ValueError('When using rdkit_2d_normalized features, --no_features_scaling must be specified.')
# Validate atom descriptors
if self.atom_descriptors is not None and self.atom_descriptors_path is None:
raise ValueError('When using atom_descriptors, --atom_descriptors_path must be specified')
set_cache_mol(not self.no_cache_mol)
