mordred/surface_area/_sasa.py
def from_mol(cls, mol, conformer=-1, solvent_radius=1.4, level=4):
        r"""Construct SurfaceArea from rdkit Mol type.

        :type mol: rdkit.Chem.Mol
        :param mol: input molecule

        :type conformer: int
        :param conformer: conformer id

        :type solvent_radius: float
        :param solvent_radius: solvent radius

        :type level: int
        :param level: mesh level

        :rtype: SurfaceArea
        """
        rs = atoms_to_numpy(lambda a: vdw_radii[a.GetAtomicNum()] + solvent_radius, mol)

        conf = mol.GetConformer(conformer)

        ps = np.array([list(conf.GetAtomPosition(i)) for i in range(mol.GetNumAtoms())])

        return cls(rs, ps, level)
def from_mol(cls, mol, conformer=-1, solvent_radius=1.4, level=4):
        r"""Construct SurfaceArea from rdkit Mol type.

        :type mol: rdkit.Chem.Mol
        :param mol: input molecule

        :type conformer: int
        :param conformer: conformer id

        :type solvent_radius: float
        :param solvent_radius: solvent radius

        :type level: int
        :param level: mesh level

        :rtype: SurfaceArea
        """
        rs = atoms_to_numpy(lambda a: vdw_radii[a.GetAtomicNum()] + solvent_radius, mol)

        conf = mol.GetConformer(conformer)

        ps = np.array([list(conf.GetAtomPosition(i)) for i in range(mol.GetNumAtoms())])

        return cls(rs, ps, level)
def from_mol ( cls , mol , conformer = - 1 , solvent_radius = 1.4 , level = 4 ) : rs = atoms_to_numpy ( lambda a : vdw_radii [ a . GetAtomicNum ( ) ] + solvent_radius , mol ) conf = mol . GetConformer ( conformer ) ps = np . array ( [ list ( conf . GetAtomPosition ( i ) ) for i in range ( mol . GetNumAtoms ( ) ) ] ) return cls ( rs , ps , level )
r"""Construct SurfaceArea from rdkit Mol type.

        :type mol: rdkit.Chem.Mol
        :param mol: input molecule

        :type conformer: int
        :param conformer: conformer id

        :type solvent_radius: float
        :param solvent_radius: solvent radius

        :type level: int
        :param level: mesh level

        :rtype: SurfaceArea
r Construct SurfaceArea from rdkit Mol type .