Package CHEM :: Package CombiCDB :: Module MechanismPredictor

Module MechanismPredictor

Classes

MechanismPredictor
Given a mixture of molecules (usually a pair) and solvent / reagent molecules if relevant, try finding the most reactive electrons (higest occupied molecular orbital: HOMO) and most accepting atom (lowest unoccupied molecular orbital: LUMO).

Functions

[hide private]

main(argv)
Main method, callable from command line

Variables

[hide private]

BRANCH_COUNT = 2

RECURSION_DEPTH = 2