Description Usage Arguments Value Author(s) See Also Examples
View source: R/ChemicalCuration.R
A small wrapper function to convert SMILES to an InChI with OpenBabel (http://openbabel.org/wiki/Main_Page). Requires pre-installation of OpenBabel. This function uses Babel default InChI options; standard InChIs will be generated.
1 | getInChI.obabel(smiles,babel_dir)
|
smiles |
SMILES code to convert to the InChI. |
babel_dir |
Location of folder containing |
Returns the InChI retrieved, or alternative output from Babel.
Emma Schymanski <emma.schymanski@uni.lu>
1 2 3 4 5 | babel_dir <- "C:/Program Files (x86)/OpenBabel-2.3.2"
getInChI.obabel("c1ccccc1", babel_dir)
Various failed conversions:
getInChI.obabel("blah", babel_dir)
getInChI.obabel("", babel_dir)
|
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.