def validate(data):
try:
if data['oligomerization_kekule'] is not None:
Template.validate_oligomerization_mol(
Chem.MolFromSmiles(data['oligomerization_kekule']))
if data['friedel_crafts_kekule'] is not None:
Template.validate_friedel_crafts_mol(
Chem.MolFromSmiles(data['friedel_crafts_kekule']))
if data['tsuji_trost_kekule'] is not None:
Template.validate_tsuji_trost_mol(
Chem.MolFromSmiles(data['tsuji_trost_kekule']))
if data['pictet_spangler_kekule'] is not None:
Template.validate_pictet_spangler_mol(
Chem.MolFromSmiles(data['pictet_spangler_kekule']))
if data['template_pictet_spangler_kekule'] is not None:
Template.validate_template_pictet_spangler_mol(
Chem.MolFromSmiles(
data['template_pictet_spangler_kekule']))
if data['pyrroloindoline_kekule'] is not None:
Template.validate_pyrroloindoline_mol(
Chem.MolFromSmiles(data['pyrroloindoline_kekule']))
if data['aldehyde_cyclization_kekule'] is not None:
Template.validate_aldehyde_cyclization_mol(
Chem.MolFromSmiles(data['aldehyde_cyclization_kekule']))
except ValueError as err:
raise exceptions.InvalidMolecule(str(err))
return True
def validate(mol):
attachment_point = list(
chain.from_iterable(mol.GetSubstructMatches(SC_ATTACHMENT_POINT)))
if len(attachment_point) != 1:
raise exceptions.InvalidMolecule(
f'Sidechains must have exactly one attachment point')
return attachment_point[0]
def validate(mol):
if not [
ring for ring in mol.GetRingInfo().BondRings()
if len(ring) >= config.MIN_MACRO_RING_SIZE
]:
raise exceptions.InvalidMolecule(
f'A macrocycle must have at least {config.MIN_MACRO_RING_SIZE} ring atoms!'
)
return True
def validate(mol):
try:
_, map_nums = zip(*utils.get_atom_map_nums(mol))
if not all(map(lambda x: x == Backbone.MAP_NUM, map_nums)):
raise ValueError
except ValueError:
raise exceptions.InvalidMolecule(
f'Backbone molecule is missing an atom map number or the atom map number is not equal to 1'
)
return True
def validate(mol, macrocycle):
Macrocycle.validate(mol)
if mol.GetNumConformers() <= 0:
raise exceptions.InvalidMolecule(
'The conformer mol has no conformers')