getinchi: Get the InChI or InChI Key for a Molecule

In CDK-R/rinchi: Generate InChI and InChI Keys from SMILES and Other Chemical File Formats

Description

These methods generate the InChI or InChI key for an input molecule (either a molecule object obtained via rcdk or else a SMILES string) using the default settings. Currently there is no way to provide options to the InChI generator.

Usage

get.inchi(molecule)
get.inchi.key(molecule)

Arguments

molecule

A Java object of class IAtomContainer or else a character variable in which case it is expected that it is a valid SMILES string

Value

An R character object containing the InChI or InChI key

Author(s)

Rajarshi Guha ([e-mail])

Examples

smiles <- c('CCC', 'CCN', 'CCN(C)(C)', 'c1ccccc1Cc1ccccc1','C1CCC1CC(CN(C)(C))CC(=O)CC')
sapply(smiles, get.inchi)

CDK-R/rinchi documentation built on April 26, 2020, 7:20 a.m.