Hello,
I want to use OpenBabel to generate fingerprints,I used the OpenBabel GUI for
Windows to do it,but it can not generate anything.Is there something wrong with
it?I hope there is someone can help me.
Thank you!
Hi Geoff,
On 19.06.2012 18:57, Geoffrey Hutchison wrote:
>> I followed your advise. After editing the CMakeCache.txt and adding
>> the
>> compiler flags OpenMP is working for me. However, I would like to
>> avoid
>> this additional step by adding some conditional compilation lines to
>> the
>>
Hi Noel,
There is one of the systems in the testbed which is apparently unable
to find the datafiles for the OpenBabel MMFF94 forcefields test and it
is giving us a false positive (saying it pass the test when in fact it
didn't run it)
Test: ffmmff94_Test (Passed)
Build: Win7 MSVC++ 2008 Expre
>>> run two instances of OBForceFieldMMFF94 are being created. I would
>>> like
>>> to understand why is that, because I thought only one was necessary
>>> and
>>> therefore I am confused about this.
>>
>> I don't know. You'd need to run a debugger or something like Valgrind
>> to figure out what p
Well spotted. I'll sort it out. First of all, the test should be failing.
On 20 June 2012 10:43, ovalerio wrote:
> Hi Noel,
>
> There is one of the systems in the testbed which is apparently unable
> to find the datafiles for the OpenBabel MMFF94 forcefields test and it
> is giving us a false pos
On Wed, Jun 20, 2012 at 12:03 PM, Noel O'Boyle wrote:
run two instances of OBForceFieldMMFF94 are being created. I would
like
to understand why is that, because I thought only one was necessary
and
therefore I am confused about this.
>>>
>>> I don't know. You'd need to run
On 20.06.2012 11:05, Tim Vandermeersch wrote:
> On Wed, Jun 20, 2012 at 12:03 PM, Noel O'Boyle
> wrote:
> run two instances of OBForceFieldMMFF94 are being created. I
> would
> like
> to understand why is that, because I thought only one was
> necessary
> and
> there
> Now my question is why this happens, even when I
> run obminimize and I explicitly ask to use MMFF94 (not MMFF94s)
The forcefieldmmff94.cpp file (and thus the resulting library) include global
objects for both MMFF94 and MMFF94s. If you split the code, you could obviously
do away with the "du
Hi Omar,
A few notes on the OpenMP code -- which is presently just for the MMFF94
implementation. I don't think Tim spent a whole lot of time trying to optimize
how the OpenMP blocks were arranged. So it works, and validates, but I suspect
with a bit of tweaking, better speed-ups could be found
O , 2012-06-19 18:38 +0100, ovalerio rakstīja:
> Hi Geoff,
>
> Thanks. I'm aiming to use OpenBabel as a platform to learn about
> parallelization using GPU and multicore CPU. I want also to contribute
> the code I develop to the OpenBabel project. Following Noel suggestion I
> am first looking
On Jun 20, 2012, at 4:26 PM, My Th wrote:
> IMHO this should be wrapped in a cmake flag to enable/disable during
> configuration so it can be explicitly turned on/off as needed, not just
> rely on automagick feature discovery.
My apologies -- I had the same thought earlier today. In SVN trunk, y
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