smores

Functions

combine	Yield a set of molecules by combining cores with substituents.
rdkit_from_smiles	Get an embeded rdkit molecule from SMILES.

Classes

Combination	A combination of a core and substituent molecule.
EspMolecule	Calculates StericParameters from electrostatic potentials.
Molecule	Calculates StericParameters from STREUSEL radii.
StericParameters	The SMORES steric parameters.
VoxelGrid	A 3-D grid of voxels holding electrostatic potentials.

Modules

smores.psi4	This module provides utility functions for using Psi4.
smores.xtb	This module provides utility functions for using xtb.