schrodinger.livedesign.molecular_properties module

Calculate various RDKit molecular properties https://www.rdkit.org/docs/GettingStartedInPython.html#list-of-available-descriptors

MolLogP uses the Wildman-Crippen scheme published in JCICS, rather than the parameterized scheme from Ghose, Viswanadhan, et al., published in J. Phys. Chem

class schrodinger.livedesign.molecular_properties.MolecularProperties(all_carbon_chiral_center_count, all_chiral_center_count, all_stereo_defined, alogp, aromatic_ring_count, carbon_chiral_center_count, chiral_center_count, exact_molecular_weight, fraction_of_sp3_carbons, heavy_aromatic_atom_count, heavy_atom_count, hydrogen_acceptors_count, hydrogen_donors_count, molar_refractivity, molecular_formula, molecular_weight, pi_electrons_count, ring_count, rotatable_bonds_count, sum_of_estate_indices, topological_polar_surface_area, total_charge)

Bases: NamedTuple

all_carbon_chiral_center_count: int

Alias for field number 0

all_chiral_center_count: int

Alias for field number 1

all_stereo_defined: bool

Alias for field number 2

alogp: float

Alias for field number 3

aromatic_ring_count: int

Alias for field number 4

carbon_chiral_center_count: int

Alias for field number 5

chiral_center_count: int

Alias for field number 6

exact_molecular_weight: float

Alias for field number 7

fraction_of_sp3_carbons: float

Alias for field number 8

heavy_aromatic_atom_count: int

Alias for field number 9

heavy_atom_count: int

Alias for field number 10

hydrogen_acceptors_count: int

Alias for field number 11

hydrogen_donors_count: int

Alias for field number 12

molar_refractivity: float

Alias for field number 13

molecular_formula: str

Alias for field number 14

molecular_weight: float

Alias for field number 15

pi_electrons_count: int

Alias for field number 16

ring_count: int

Alias for field number 17

rotatable_bonds_count: int

Alias for field number 18

sum_of_estate_indices: float

Alias for field number 19

topological_polar_surface_area: float

Alias for field number 20

total_charge: int

Alias for field number 21

schrodinger.livedesign.molecular_properties.calculate_molecular_properties(mol: Mol) → MolecularProperties

Calculate molecular descriptors for an RDKit molecule.

Parameters:

mol – RDKit Mol object

Returns:

MolecularProperties namedtuple with all computed properties