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