chents

The R package chents provides some utilities for working with chemical entities in R, made available under the GNU public license. This means:

This program is free software: you can redistribute it and/or modify it under
the terms of the GNU General Public License as published by the Free Software
Foundation, either version 3 of the License, or (at your option) any later
version.

This program is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
details.

You should have received a copy of the GNU General Public License along with
this program. If not, see <http://www.gnu.org/licenses/>

Features

  • Some chemical information is retrieved from the PubChem website using the webchem package
  • If PythonInR is installed and configured, and RDKit is available via PythonInR, some additional chemical information is computed and a 2D graph can be plotted
  • Additional information can be read from a local .yaml file

Some examples are available from the reference on jrwb.de.