Source code for mordred.HydrogenBond

from rdkit.Chem import rdMolDescriptors

from ._base import Descriptor

__all__ = (
    "HBondAcceptor", "HBondDonor",
)


class HBondBase(Descriptor):
    __slots__ = ()
    explicit_hydrogens = False

    @classmethod
    def preset(cls):
        yield cls()

    rtype = int


[docs]class HBondAcceptor(HBondBase): r"""hydrogen bond acceptor descriptor(rdkit wrapper).""" __slots__ = ()
[docs] def description(self): return "number of hydrogen bond acceptor"
def __str__(self): return "nHBAcc" def parameters(self): return () def calculate(self): return rdMolDescriptors.CalcNumHBA(self.mol)
[docs]class HBondDonor(HBondBase): r"""hydrogen bond donor descriptor(rdkit wrapper).""" __slots__ = ()
[docs] def description(self): return "number of hydrogen bond donor"
def __str__(self): return "nHBDon" def parameters(self): return () def calculate(self): return rdMolDescriptors.CalcNumHBD(self.mol)