Class: ValenceUtils

ValenceUtils

new ValenceUtils()

A class to help to determinate the valence of atom, especially with charge.
Source:

Methods

(static) getImplicitHydValence(atomicNumber, charge, explicitValence) → {Int}

Returns the implicit HYD valence for element with charge and known (explicit) valence. The code is copy from mdlvalence.h of OpenBabel. See https://github.com/openbabel/openbabel/blob/master/src/formats/mdlvalence.h
Parameters:
Name Type Description
atomicNumber Int
charge Int
explicitValence Int
Source:
Returns:
Type
Int

(static) getImplicitMdlValence(atomicNumber, charge, explicitValence) → {Int}

Returns the implicit MDL valence for element with charge and known (explicit) valence. e.g. C+ valence is 3 while C- valence is also 3. The code is copy from mdlvalence.h of OpenBabel. See https://github.com/openbabel/openbabel/blob/master/src/formats/mdlvalence.h
Parameters:
Name Type Description
atomicNumber Int
charge Int
explicitValence Int
Source:
Returns:
Type
Int