v2.0 will be a while off... 1.05 prerelease is out though:
http://www.inchi-trust.org/downloads105/
On 5 October 2016 at 10:47, Antoni Valencia <antoni.valen...@gmail.com>
wrote:
> Thanks a lot John!
>
> We are looking forward to see that InChI 2.0 (probably with better
> tautomer handling)
>
> Cheers!
> Antoni
>
> On Wed, Oct 5, 2016 at 10:13 AM, John M <john.wilkinson...@gmail.com>
> wrote:
>
>> 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 <egon.willigha...@gmail.com>
>> wrote:
>>
>>> I think this is important for Bioclipse too...
>>>
>>> ---------- Forwarded message ----------
>>> From: John M <john.wilkinson...@gmail.com>
>>> Date: Tue, Oct 4, 2016 at 4:15 PM
>>> Subject: Re: [Cdk-user] InChI with \KET and \15T options from JAVA
>>> To: cdkuser <cdk-user@lists.sourceforge.net>
>>>
>>>
>>> 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 <avalen...@prousresearch.com>
>>> 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
>>> >
>>> > ------------------------------------------------------------
>>> ------------------
>>> > Check out the vibrant tech community on one of the world's most
>>> > engaging tech sites, SlashDot.org! http://sdm.link/slashdot
>>> > _______________________________________________
>>> > Cdk-user mailing list
>>> > Cdk-user@lists.sourceforge.net
>>> > https://lists.sourceforge.net/lists/listinfo/cdk-user
>>> >
>>>
>>>
>>> ------------------------------------------------------------
>>> ------------------
>>> Check out the vibrant tech community on one of the world's most
>>> engaging tech sites, SlashDot.org! http://sdm.link/slashdot
>>> _______________________________________________
>>> Cdk-user mailing list
>>> Cdk-user@lists.sourceforge.net
>>> https://lists.sourceforge.net/lists/listinfo/cdk-user
>>>
>>>
>>>
>>> --
>>> 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
>>>
>>
>>
>> ------------------------------------------------------------
>> ------------------
>> Check out the vibrant tech community on one of the world's most
>> engaging tech sites, SlashDot.org! http://sdm.link/slashdot
>> _______________________________________________
>> Cdk-user mailing list
>> Cdk-user@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/cdk-user
>>
>>
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, SlashDot.org! http://sdm.link/slashdot
_______________________________________________
Cdk-user mailing list
Cdk-user@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/cdk-user
