For our database of odor responses (http://neuro.uni.kn/DoOR) I received data that uses the different chemical identifiers named above. I am looking for an easy way to look up/convert these into one another.
I already found the ChemCell macro (http://depth-first.com/articles/2010/11/01/chemcell-easily-convert-names-and-cas-numbers-to-chemical-structures-in-excel/) but would be happy to have some R code doing the work.
I just found out that I can not only lookup CAS but CID, SMILE or even chemical names as well, very cool. So my workflow right now is to convert identifiers I receive to InChI as these are unique identifiers if I understood it correctly. By matching InChIs my rate of correct hits between new and existing data seems to be much higher.
Eduard Szöcs , I tried the above example code given by you. I am getting the following error.
failed to load external entity "http://cactus.nci.nih.gov/chemical/structure/107-06-2/smiles/xml
How to fix this?
Thank you,
Santosh
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