accessing INCHI API by Indigo's INCHI plugin

[Karen Karapetyan]

Hi, 

I was looking to get structure from inchi using your INCHI plugin and noticed that function GetStructFromStdINCHI is not available. Also do you intend to support INCHI's modularized API as well, particularly I am interested in STDINCHIGEN_DoNormalization.

Ken

[Mikhail Rybalkin]

Hi Ken,

To load InChI you can use loadMolecule method from IndigoInchi:

m = indigo_inchi.loadMolecule("InChI=1S/C10H20N2O2/c11-7-1-5-2-8(12)10(14)4-6(5)3-9(7)13/h5-10,13-14H,1-4,11-12H2")

By some technical reason the documentation on the page http://ggasoftware.com/opensource/indigo/api#inchi is incomplete, and a paragraph for InChI will be added soon.

As for  STDINCHIGEN_DoNormalization then we do not provide such functionality yet. Could you explain for what purpose do you need it without canonicalization?

Mikhail

[Karen Karapetyan]

Hi, Mikhail,

We are looking into INCHI's normalization rules and are interested to produce normalized structures using INCHI's modularized API. I am hesitant to use INCHI to structure approach as there have been reports that INCHI->structure->INCHI sometimes produces different INCHI:

http://sourceforge.net/mailarchive/forum.php?thread_name=005601cc4c65%24323f9f60%2496bede20%24%40com&forum_name=inchi-discuss 

So if we are able to run INCHI generation in logical steps (normalization->canonicalization->serialization) we can get normalized structure out of it.

Ken

[Hinnerk Rey]

Hi Ken,
Is there a reason, why you do not want to use the original InChI
libraries?
Best, Hinnerk

[Karen Karapetyan]

Perhaps I should use the original INCHI libraries. I juts felt that it could be of interest to people working on standardization to compare outputs of their set of rules to INCHI's. In principle, INDIGO could provide it's own API for INCHI-type normalization by reproducing the INCHI's published set of rules for normalization.