Re: [Rdkit-devel] InChI 1.05

[Igor Filippov]

Greg,

Thank you for the kind words!
I should note that I am using a slightly older version of rdkit (half a
year to a year old), but I don't think it makes a difference as far as
InChI is concerned.

Best regards,
Igor


On Fri, Feb 24, 2017 at 8:43 AM, Greg Landrum 
wrote:

> Thanks Igor! I was not looking forward to getting this working, so it's
> great that someone else managed to.
>
> I need to do a bit more tweaking in order to get the download to work
> using the cmake code instead of the download_inchi.sh script, but I should
> be done with that pretty quickly.
>
> I'll have a branch up for review soon (assuming that nothing goes wrong)
>
> -greg
>
>
> On Thu, Feb 23, 2017 at 4:55 AM, Igor Filippov 
> wrote:
>
>> As InChI 1.05 is officially out I've tinkered with RDKit build system a
>> bit
>> to include the new version. Two updated files - CMakeLists.txt   and
>> download-inchi.sh
>> from External/INCHI-API/ are attached in case it may be useful to others.
>>
>> Best regards,
>> Igor
>>
>>
>> 
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>
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Re: [Rdkit-devel] InChI 1.05

[Greg Landrum]

Thanks Igor! I was not looking forward to getting this working, so it's
great that someone else managed to.

I need to do a bit more tweaking in order to get the download to work using
the cmake code instead of the download_inchi.sh script, but I should be
done with that pretty quickly.

I'll have a branch up for review soon (assuming that nothing goes wrong)

-greg


On Thu, Feb 23, 2017 at 4:55 AM, Igor Filippov 
wrote:

> As InChI 1.05 is officially out I've tinkered with RDKit build system a bit
> to include the new version. Two updated files - CMakeLists.txt   and
> download-inchi.sh
> from External/INCHI-API/ are attached in case it may be useful to others.
>
> Best regards,
> Igor
>
>
> 
> --
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, SlashDot.org! http://sdm.link/slashdot
> ___
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> Rdkit-devel@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-devel
>
>
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Re: [Rdkit-devel] InChI 1.05

[Igor Filippov]

I did run the tests and they went through just fine.

Igor

On Thu, Feb 23, 2017 at 8:47 AM, Gianluca Sforna  wrote:

> On Thu, Feb 23, 2017 at 4:55 AM, Igor Filippov
>  wrote:
> > As InChI 1.05 is officially out I've tinkered with RDKit build system a
> bit
> > to include the new version. Two updated files - CMakeLists.txt   and
> > download-inchi.sh
> > from External/INCHI-API/ are attached in case it may be useful to others.
>
> Did you try and run the tests after compiling rdkit against 1.05? IIRC
> I had failing tests with prereleases
>
>
> --
> Gianluca Sforna
>
> http://plus.google.com/+gianlucasforna - http://twitter.com/giallu
> Tinker Garage - http://tinkergarage.it
>
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Re: [Rdkit-devel] InChI 1.05

[Gianluca Sforna]

On Thu, Feb 23, 2017 at 4:55 AM, Igor Filippov
 wrote:
> As InChI 1.05 is officially out I've tinkered with RDKit build system a bit
> to include the new version. Two updated files - CMakeLists.txt   and
> download-inchi.sh
> from External/INCHI-API/ are attached in case it may be useful to others.

Did you try and run the tests after compiling rdkit against 1.05? IIRC
I had failing tests with prereleases


-- 
Gianluca Sforna

http://plus.google.com/+gianlucasforna - http://twitter.com/giallu
Tinker Garage - http://tinkergarage.it

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