> For now I call OpenBabel through CMD commands and it works properly. But I
> was trying to integrate the API into my R package. I found in the README file
> from openbabel-2.4.1/scripts/R downloaded from your sourceforge repository a
> way to build a package using the file “openbabelR.R”. The problem is that I
> can not find the indicated file in the path.
First off, that's a really old version of Open Babel:
https://github.com/openbabel/openbabel/releases/latest/
> With that problem I have some questions I hope you could help me to resolve
> them:
> How can I import OpenBabel open functions into my R Package, or create an R
> package with all OpenBabel functions?
> If I do that, will InChI, InChIKey and MACCS be available, of these should be
> imported in another way?
Yes, the scripting bindings include InChI, etc.
You can build the R bindings, but you may find it easier to use ChemMineR /
ChemineOB e.g
https://www.bioconductor.org/packages/2.14/bioc/html/ChemmineOB.html
https://github.com/girke-lab/ChemmineOB
<https://github.com/girke-lab/ChemmineOB>
Hope that helps,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
twitter: @ghutchis
web: https://hutchisonlab.org/
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
