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

Generate InChI and InChI keys from SMILES and other chemical file formats. In addition, if the rcdk library is available, CDK AtomContainer objects can be directly passed to the rinchi methods to produce InChI output.

Getting started

Package details

AuthorRajarshi Guha <[email protected]>
MaintainerRajarshi Guha <[email protected]>
LicenseGPL (>= 2)
Version0.5
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
install.packages("devtools")
library(devtools)
install_github("CDK-R/rinchi")
CDK-R/rinchi documentation built on Nov. 11, 2018, 12:01 a.m.