Dear Mr./Mrs.,
I am Nikita Gindea, student of 4th year of Chemical Engineering at Chemical Institute of Sarrià in Barcelona, Spain. At the moment I am working on my final project which topic is Cheminformatics. My goal is to list all the existing packages in R and try to improve the weak points. For that I was considering using OpenBabel potential in my functions. 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. 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? Hope I have explained myself properly. Thanks in advance! Best regards, Nikita Gindea 4o Ingeniería Química Teléfono: +34.661.66.33.11 Email: nichitamacarov...@iqs.url.edu<mailto:nichitamacarov...@iqs.url.edu> <https://www.linkedin.com/in/nikitagm/>
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