> The one I am not quite certain about what it does is obspectrophore - it
> seems to have no manpage, the -help output is not very helpful and a
> wiki page on http://openbabel.org/wiki/Guides (Command-Line Programs)
> does not exist, either.
The wiki is an oversight. Here's the documentation:
ht
> I've got commitments on another project in the next two weeks. Could the
> target date for a 2.3.2 release be put back to June 29, with the Git
> migration after that?
No problem. I have a few minor OB projects that we'll squeeze in the meantime.
-Geoff
---
Hi,
I was updating the openbabel description for the Debian package and
added a couple of tools we added since last time.
The one I am not quite certain about what it does is obspectrophore - it
seems to have no manpage, the -help output is not very helpful and a
wiki page on http://openbabel.org
T , 2012-05-30 18:51 +0300, My Th rakstīja:
> T , 2012-05-30 16:38 +0100, Noel O'Boyle rakstīja:
> > On 30 May 2012 16:10, Craig James wrote:
> > >
> > >
> > > On Wed, May 30, 2012 at 7:59 AM, Noel O'Boyle
> > > wrote:
> > >>
> > >> I've just confirmed what Craig was seeing. I have CMake 2.8.5.
Bugs item #3530875, was opened at 2012-05-30 10:41
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https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3530875&group_id=40728
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Hi Tim,
When I reverted the SMILES canonicalizer (that is,
SMIBaseFormat::WriteMolecule()) back so that it doesn't copy the molecule,
I solved the performance problem, but it causes the Tautomer Test to fail.
I've looked through your tautomer code briefly, but before I spend a great
deal of time f
T , 2012-05-30 16:38 +0100, Noel O'Boyle rakstīja:
> On 30 May 2012 16:10, Craig James wrote:
> >
> >
> > On Wed, May 30, 2012 at 7:59 AM, Noel O'Boyle wrote:
> >>
> >> I've just confirmed what Craig was seeing. I have CMake 2.8.5.
> >>
> >> I always install locally but once I added the installed
On Wed, May 30, 2012 at 11:10 AM, Craig James wrote:
>
>
> On Wed, May 30, 2012 at 7:59 AM, Noel O'Boyle wrote:
>>
>> I've just confirmed what Craig was seeing. I have CMake 2.8.5.
>>
>> I always install locally but once I added the installed lib directory
>> to the front of LD_LIBRARY_PATH, all
On 30 May 2012 16:10, Craig James wrote:
>
>
> On Wed, May 30, 2012 at 7:59 AM, Noel O'Boyle wrote:
>>
>> I've just confirmed what Craig was seeing. I have CMake 2.8.5.
>>
>> I always install locally but once I added the installed lib directory
>> to the front of LD_LIBRARY_PATH, all the tests st
On Tue, May 29, 2012 at 6:04 PM, Geoff Hutchison
wrote:
> > I started with a completely clean computer ... it didn't even have a g++
> compiler, cmake, or anything else (definitely not OpenBabel). This computer
> had never been used before.
>
> Out of curiosity, what version of g++ and cmake are y
On Wed, May 30, 2012 at 7:59 AM, Noel O'Boyle wrote:
> I've just confirmed what Craig was seeing. I have CMake 2.8.5.
>
> I always install locally but once I added the installed lib directory
> to the front of LD_LIBRARY_PATH, all the tests started to segfault.
> I'll look into it
>
Well, go
I've just confirmed what Craig was seeing. I have CMake 2.8.5.
I always install locally but once I added the installed lib directory
to the front of LD_LIBRARY_PATH, all the tests started to segfault.
I'll look into it
- Noel
On 30 May 2012 14:41, Geoff Hutchison wrote:
> I asked about cmak
T , 2012-05-30 09:41 -0400, Geoff Hutchison rakstīja:
> I asked about cmake because newer versions should set env variables correctly
> to use the build dir.
>
> Geoff
I'm using cmake 2.8.8, and I have to set paths for make test, otherwise
tautomer test segfaults as I mentioned before. I'm not s
I asked about cmake because newer versions should set env variables correctly
to use the build dir.
Geoff
On May 30, 2012, at 4:41 AM, My Th wrote:
> T , 2012-05-30 09:26 +0100, Noel O'Boyle rakstīja:
>> On 30 May 2012 00:06, Craig James wrote:
>>> On Tue, May 29, 2012 at 2:42 PM, My Th wrot
On 29/05/2012 17:17, Geoff Hutchison wrote:
>> Is there some timeline for the release, or just usual "coming soon"?
>
> I think there needs to be a 2.3.x release really soon. I'm waiting to see
> some resolution on Craig/Noel's discussions about stereochem issues.
>
>> Could it be possible to move
T , 2012-05-30 09:26 +0100, Noel O'Boyle rakstīja:
> On 30 May 2012 00:06, Craig James wrote:
> > On Tue, May 29, 2012 at 2:42 PM, My Th wrote:
> >>
> >> O , 2012-05-29 14:29 -0700, Craig James rakstīja:
> >> > I've confirmed absolutely on Ubuntu: Testing in the build directory
> >> > works. Tes
On 30 May 2012 00:06, Craig James wrote:
> On Tue, May 29, 2012 at 2:42 PM, My Th wrote:
>>
>> O , 2012-05-29 14:29 -0700, Craig James rakstīja:
>> > I've confirmed absolutely on Ubuntu: Testing in the build directory
>> > works. Testing with an installed OpenBabel system doesn't.
>> >
>> > I st
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