Source code for mordred.RotatableBond

from rdkit.Chem.rdMolDescriptors import CalcNumRotatableBonds

from ._base import Descriptor
from .BondCount import BondCount

__all__ = (
    'RotatableBondsBase', 'RotatableBondsCount', 'RotatableBondsRatio',
)


[docs]class RotatableBondsBase(Descriptor): __slots__ = () explicit_hydrogens = False @classmethod def preset(cls): yield cls()
[docs] def parameters(self): return ()
[docs]class RotatableBondsCount(RotatableBondsBase): r"""ratatable bonds count descriptor(rdkit wrapper).""" __slots__ = () def __str__(self): return 'nRot' def calculate(self): return CalcNumRotatableBonds(self.mol) rtype = int
[docs]class RotatableBondsRatio(RotatableBondsBase): r"""rotatable bonds ratio descriptor. .. math:: {\rm RotRatio} = \frac{N_{\rm rotatable bonds}}{N_{\rm bonds}} :returns: NaN when :math:`N_{\rm bonds} = 0` """ __slots__ = () def __str__(self): return 'RotRatio' def dependencies(self): return { 'nRot': RotatableBondsCount(), 'nB': BondCount('heavy'), } def calculate(self, nRot, nB): with self.rethrow_zerodiv(): return float(nRot) / float(nB) rtype = float