scm_molsg.CalcSG

class scm_molsg.CalcSG

This class is the main access point for molsg hash calculations.

This is an instance of a hash calculator, and it can be re-used for as many molecules as required. Each hash calculator is initialized with a molsg.Options object which determines the information the calculator uses to generate the hashes. Users may be interested in using multiple calculators to generate multiple.

Parameters

Options (scm_molsg.Options) – (optional) The Options class instance that determines the settings

Example

Let’s initialize a calculator with a max_depth setting of 4.

import scm_molsg as molsg
opt  = molsg.Options({"max_depth":4})
calc = molsg.CalcSG(opt)

Methods

calc_sg_hashes(self: scm_molsg_internal.CalcSG, arg0: scm_molsg_internal.Mol)None

Calculates the hashes for a mol using the calculator.

Parameters

mol (scm_molsg.Mol) – the molecule