elem: Compute descriptors based on elemetal composition

Description Usage Arguments Value Examples

View source: R/cinf-descr-elem.R

Description

Computes descriptors based on elemental composition

nC the number of carbon atoms
nH the number of hydrogen atoms
nN the number of nitrogen atoms
nO the number of oxygen atoms
nS the number of sulfur atoms
nP the number of phosphorus atoms
nSe the number of selenium atoms
nF the number of fluorine atoms
nCl the number of chlorine atoms
nBr the number of bromine atoms
nI the number of iodine atoms

Usage

1
elem(moldbase)

Arguments

moldbase

molecular database

Value

data frame with computed descriptors

Examples

1
2
data("alkans74")
df <- elem(alkans74.mdb)

cinf documentation built on May 21, 2017, 12:58 a.m.

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