def _generate_randomized_not_repeated(
smi,
num_rand=self.num_randomized_smiles,
max_rand=self.max_randomized_smiles_sample):
mol = uc.to_mol(smi)
randomized_scaffolds = set()
for _ in range(max_rand):
randomized_scaffolds.add(usc.to_smiles(mol, variant="random"))
if len(randomized_scaffolds) == num_rand:
break
return list(randomized_scaffolds)
def _generate_randomized_repeated(smi,
num_rand=self.num_randomized_smiles):
mol = uc.to_mol(smi)
return [
usc.to_smiles(mol, variant="random") for _ in range(num_rand)
]
def _join_scaffold(scaff, decs):
mol = usc.join_joined_attachments(scaff, decs)
if mol:
return usc.to_smiles(mol)
def _format_attachment_point(smi, num):
smi = usc.add_first_attachment_point_number(smi, num)
return usc.to_smiles(uc.to_mol(smi)) # canonicalize
def _join_scaffold(scaff, dec):
mol = usc.join(scaff, dec)
if mol:
return usc.to_smiles(mol)
def _cleanup_decoration(dec_smi):
dec_mol = uc.to_mol(dec_smi)
if not dec_mol:
return None
return usc.to_smiles(usc.remove_attachment_point_numbers(dec_mol))