def get_property_for_molecule(self, molecule, property, details=None):
for p in self.properties_for_molecules[molecule]:
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(details, p.details):
return p
props = self.properties[molecule]
for p in props:
pcopy = copy(p)
pcopy.molecule = molecule
self.properties_for_molecules[molecule].append(pcopy)
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(details, p.details):
return pcopy
raise PropertyUnavailableError
def get_property_for_molecule(self, molecule, property, details=None):
for p in self.properties_for_molecules[molecule]:
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(
details, p.details):
return p
props = self.properties[molecule]
for p in props:
pcopy = copy(p)
pcopy.molecule = molecule
self.properties_for_molecules[molecule].append(pcopy)
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(
details, p.details):
return pcopy
raise PropertyUnavailableError
def has_property_for_molecule(self, molecule, property, details=None, verbose=True):
if molecule in self.properties:
props = self.properties[molecule]
for p in props:
pcopy = copy(p)
pcopy.molecule = molecule
self.properties_for_molecules[molecule].append(pcopy)
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(details, p.details):
return True
return False
def has_property_for_molecule(self,
molecule,
property,
details=None,
verbose=True):
if molecule in self.properties:
props = self.properties[molecule]
for p in props:
pcopy = copy(p)
pcopy.molecule = molecule
self.properties_for_molecules[molecule].append(pcopy)
if MolecularProperty.is_same_property(property, p):
if ComputationDetails.is_compatible_details(
details, p.details):
return True
return False
