Okay support added for 15T and KET options. Hopefully the new version of
InChI is released soon and I can rebuild JNI-InChI and push these patches
down there. Also probably worthwhile rebasing changes from ChemAxon (we
have similar changes at NextMove too - basically to do with how the code
is loaded).
The modified source, that we use in our program to locate and download
> dlls, is available here
> <http://onlinelibrarystatic.wiley.com/marvin/help/FF/attachments/21496048/21430293.zip>
> .
Patch: https://github.com/cdk/cdk/pull/240/
John
On 4 October 2016 at 15:21, Egon Willighagen <[email protected]>
wrote:
> I think this is important for Bioclipse too...
>
> ---------- Forwarded message ----------
> From: John M <[email protected]>
> Date: Tue, Oct 4, 2016 at 4:15 PM
> Subject: Re: [Cdk-user] InChI with \KET and \15T options from JAVA
> To: cdkuser <[email protected]>
>
>
> Unfortunately this is a limitation of JNI-INCHI. I've recently added a
> work around to allow a timeout to be passed though and can do
> something similar with this. Sam Adams wrote JNI-InChI some years ago
> now and does need an updated, there's a new version of InChI out
> soon.... (supposedly) in which case Daniel (lowe) and myself will
> probably try and push a new JNIInChI version out. Will try tonight the
> work around in CDK.
>
> Cheers,
> John
>
> On 4 October 2016 at 11:38, Antoni Valencia <[email protected]>
> wrote:
> >
> > Hi,
> >
> > I am trying to generate InChI with the \KET and \15T options from CDK
> (I'm using CDK from my Java program). It seems that the CDK interface does
> not support those options, and I am not sure that JNI-InChI does (the
> manual says that it does, but \KET \15T returns error "Unrecognised InChI
> option").
> >
> > What would be the easiest way to use those options to generate InChI
> from a JAVA program?
> >
> > Thanks in advance for your help
> > Antoni
> >
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>
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>
> --
> E.L. Willighagen
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
> ORCID: 0000-0001-7542-0286
> ImpactStory: https://impactstory.org/u/egonwillighagen
>
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