add_mol_attribs {conmolfields}R Documentation

Add additional attributes to all atoms in all molecules in molecular database

Description

Additional attributes are computed for all atoms for all molecules in molecular database.

vd_ vertex degree
va_ valence
pi_ the number of pi-electrons
ne_ vector of neighbours
bo_ vector of bond orders to neighbours

Usage

add_mol_attribs(moldbase)

Arguments

moldbase

Molecular database

Value

Molecular database with additional attributes appended to each atom

Examples

data("alkans74")
alkans74.mdb.1 <- add_mol_attribs(alkans74.mdb)

[Package conmolfields version 0.0-19 Index]