molvs/resonance.py
def enumerate(self, mol):
        """Enumerate all possible resonance forms and return them as a list.

        :param mol: The input molecule.
        :type mol: rdkit.Chem.rdchem.Mol
        :return: A list of all possible resonance forms of the molecule.
        :rtype: list of rdkit.Chem.rdchem.Mol
        """
        flags = 0
        if self.kekule_all:
            flags = flags | Chem.KEKULE_ALL
        if self.allow_incomplete_octets:
            flags = flags | Chem.ALLOW_INCOMPLETE_OCTETS
        if self.allow_charge_separation:
            flags = flags | Chem.ALLOW_CHARGE_SEPARATION
        if self.unconstrained_anions:
            flags = flags | Chem.UNCONSTRAINED_ANIONS
        if self.unconstrained_cations:
            flags = flags | Chem.UNCONSTRAINED_CATIONS
        results = []
        for result in Chem.ResonanceMolSupplier(mol, flags=flags, maxStructs=self.max_structures):
            # This seems necessary? ResonanceMolSupplier only does a partial sanitization
            Chem.SanitizeMol(result)
            results.append(result)
        return results
def enumerate(self, mol):
        flags = 0
        if self.kekule_all:
            flags = flags | Chem.KEKULE_ALL
        if self.allow_incomplete_octets:
            flags = flags | Chem.ALLOW_INCOMPLETE_OCTETS
        if self.allow_charge_separation:
            flags = flags | Chem.ALLOW_CHARGE_SEPARATION
        if self.unconstrained_anions:
            flags = flags | Chem.UNCONSTRAINED_ANIONS
        if self.unconstrained_cations:
            flags = flags | Chem.UNCONSTRAINED_CATIONS
        results = []
        for result in Chem.ResonanceMolSupplier(mol, flags=flags, maxStructs=self.max_structures):
            # This seems necessary? ResonanceMolSupplier only does a partial sanitization
            Chem.SanitizeMol(result)
            results.append(result)
        return results
def enumerate ( self , mol ) : flags = 0 if self . kekule_all : flags = flags | Chem . KEKULE_ALL if self . allow_incomplete_octets : flags = flags | Chem . ALLOW_INCOMPLETE_OCTETS if self . allow_charge_separation : flags = flags | Chem . ALLOW_CHARGE_SEPARATION if self . unconstrained_anions : flags = flags | Chem . UNCONSTRAINED_ANIONS if self . unconstrained_cations : flags = flags | Chem . UNCONSTRAINED_CATIONS results = [ ] for result in Chem . ResonanceMolSupplier ( mol , flags = flags , maxStructs = self . max_structures ) : # This seems necessary? ResonanceMolSupplier only does a partial sanitization Chem . SanitizeMol ( result ) results . append ( result ) return results
Enumerate all possible resonance forms and return them as a list.

        :param mol: The input molecule.
        :type mol: rdkit.Chem.rdchem.Mol
        :return: A list of all possible resonance forms of the molecule.
        :rtype: list of rdkit.Chem.rdchem.Mol
Enumerate all possible resonance forms and return them as a list .