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)
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