[Bioc-devel] openbabel 2.4.1

Obenchain, Valerie Valerie.Obenchain at RoswellPark.org
Wed May 24 15:59:17 CEST 2017


It looks like ChemmineOB has not changed in the devel branch since the
release - still at version 1.15.0.

Herve installed OpenBabel 2.4 on the Macs a couple of months ago but it
was not compatible with the ChemmineOB version at the time. Because of
this he had to install OpenBabel 2.3. I've looked in the svn logs and
don't see any record of 'now compatible' or 'tested with' 2.4. so I'm
not sure why you think ChemmineOB would now be compatible with 2.4.

Using OpenBabel 2.4 would be good for Mac users because that's the
version you get with 'brew install openbabel'. This change, however, is
not a good thing for linux users because with 'apt-get install
libopenbable-dev' you get version 2.3 and not 2.4. Updating on windows
is a similar install from source situation.

Please explain what testing you've done to ensure the package is
compatible with OpenBabel 2.4. I'm also not sure why you want 2.4 on the
build machines if ChemmineOB is backwards compatible with 2.3. Is there
new functionality?


On 05/22/2017 01:21 PM, Kevin Horan wrote:
> The package ChemmineOB depends on the external library OpenBabel. There 
> is now a new version of it, version 2.4.1. Could you please install this 
> on all three operating systems (just for devel )? You can find general 
> OpenBabel build instructions here 
> <http://openbabel.org/wiki/Install_%28source_code%29>, and ChemmineOB 
> specific instructions in the INSTALL file.
>      On the mac, it should work with libc++ now (previously it only 
> worked with libstdc++), so don't force it use libstd++ anymore (unless 
> you have other reasons for doing so, in which case just let me know so I 
> can adjust the make file). No special CMAKE flags should be necessary.
> Thanks.
> Kevin
> 	[[alternative HTML version deleted]]
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