substruct {conmolfields}R Documentation

Extract substructure from a molecule

Description

Extracts substructure from a molecule.

Usage

substruct(mol, oldnum)

Arguments

mol

molecule

oldnum

list of the atoms defining the substructure to be extracted

Value

Substructure

Examples

data("alkans74")
mol <- alkans74.mdb[[2]]
substruct(mol, c(1,2))

[Package conmolfields version 0.0-19 Index]