def get_vectors(self, obj):
out_data = {}
try:
out_data["3d"] = get_3d_vects_for_mol(obj.sdf_info, iso_labels=False)
# temporary patch
except IndexError:
out_data["3d"] = get_3d_vects_for_mol(obj.sdf_info, iso_labels=True)
out_data["indices"] = get_vect_indices_for_mol(obj.sdf_info)
return out_data
def get_vectors(mols):
"""
Get the vectors for a given molecule
:param mols: the Django molecules to get them from
:param target: the Django target to record them from
:return: None
"""
vect_types = VectTypes()
for mol in mols:
if "." in mol.smiles:
# print("SKIPPING - FRAGMENT: " + str(mol.pk)) + " " + str(mol.smiles)
continue
vectors = get_3d_vects_for_mol(mol.sdf_info)
for vect_type in vectors:
vect_choice = vect_types.translate_vect_types(vect_type)
for vector in vectors[vect_type]:
spl_vect = vector.split("__")
smiles = spl_vect[0]
if len(spl_vect) > 1:
vect_ind = int(spl_vect[1])
else:
vect_ind = 0
new_vect = Vector.objects.get_or_create(
smiles=smiles, cmpd_id=mol.cmpd_id, type=vect_choice
)[0]
create_vect_3d(mol, new_vect, vect_ind, vectors[vect_type][vector])
def get_vectors(self, obj):
out_data = {}
out_data["3d"] = get_3d_vects_for_mol(obj.sdf_info)
out_data["indices"] = get_vect_indices_for_mol(obj.sdf_info)
return out_data
