On Mon, May 9, 2016 at 11:39 AM, Otis Rothenberger <osrot...@icloud.com>
wrote:
> Hi Pierluigi-
>
> For reasons that I do not fully understand, OPSIN returns InChI - not
> standard InChI. It does, however, return standard InChIKey! In general, I’d
> be very nervous about comparing InChI strings created by different
> resources.
>
>
NCI Resolver returns both. You just have to ask for the right one.
https://cactus.nci.nih.gov/chemical/structure/biphenol/stdinchi
not
https://cactus.nci.nih.gov/chemical/structure/biphenol/inchi
I made that correction in Jmol some time back.
Jmol has a broad range of comparison functions that do exactly what you
want to do. Take a look at the find() and compare() functions. Also note
the JSME needs to be carefully set up to deliver the right sort of SMILES.
See jsmol/jsmetest.htm and jsmol/jsmetest2.htm in the distribution.
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