getCDKlogPs: Use rcdk to calculate AlogP and XlogP from SMILES

In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions

Description

A small wrapper function to calculate AlogP and XlogP with rcdk from a SMILES code.

Usage

getCDKlogPs(smiles, kekulise=TRUE)

Arguments

smiles	Valid SMILES code used to perform calculation.
kekulise	Default TRUE performs aromaticity detection prior to calculation. FALSE interprets the SMILES "as is". Can result in dramatically different logP values.

Value

Returns the resulting AlogP and XlogP values in a list.

Author(s)

Emma Schymanski <[e-mail]>

See Also

parse.smiles, get.alogp, get.xlogp, getCDKlogPsAndRT.

Examples

getCDKlogPs("c1ccccc1")
getCDKlogPs("c1ccccc1",kekulise=FALSE)
getCDKlogPs("c1ccc2c(c1)[nH]nn2")
getCDKlogPs("c1ccc2c(c1)[nH]nn2",kekulise=FALSE)

schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.