def join_in_double(scaffold_smi, decorations_list):
'''
The function to join the scaffold which has two attachment incisions.
There must be put in with the SMILES of scaffold molecule,
and two decorations SMILES stored in list-type.
'''
if len(decorations_list) != 2:
return None
smi_1 = rkc.MolToSmiles(
usc.join_first_attachment(scaffold_smi, decorations_list[0]))
smile = rkc.MolToSmiles(
usc.join_first_attachment(smi_1, decorations_list[1]))
return smile
def _sample_decorations(self, scaffold_list):
mols = []
nlls = []
for scaff, decoration, nll in self._sample_model_action.run(
scaffold_list):
mol = usc.join_first_attachment(scaff, decoration)
if mol:
mols.append(mol)
nlls.append(nll)
return (mols, np.array(nlls))
def _sample_decorations(self, scaffold_list):
mols = []
nlls = []
for scaff, decoration, nll in self._sample_model_action.run(scaffold_list):
if self.decoration_type == "single":
mol = usc.join_first_attachment(scaff, decoration)
elif self.decoration_type == "all":
mol = usc.join_joined_attachments(scaff, decoration)
if mol:
mols.append(mol)
nlls.append(nll)
return (mols, np.array(nlls))
def join(scaffold_smi, decoration_smi):
joined_mol = usc.join_first_attachment(scaffold_smi, decoration_smi)
if joined_mol:
return rkc.MolToSmiles(joined_mol)
else:
pass