Re: [OpenBabel-Devel] Strange behavior when finding forcefields (Python)

2015-04-14 Thread Noel O'Boyle
It's true. To trigger plugin detection you need to make an
obconversion object. This is a gotcha. Pybel does this on import.

- Noel

On 13 April 2015 at 23:12, Stefano Forli fo...@scripps.edu wrote:
 Hi all,
 I was debugging my Python code and I found a behavior that doesn't make much
 sense to me unless I'm missing something.

 Apparently, available forcefields are not found unless an OBConversion
 instance is created. I've made up an example by borrowing some code from
 Pybel, see attached.

 In fact, I've noticed that Pybel does indeed create an instance of it very
 early, so I'm wondering if there's an underlying reason for that.
 Thanks,

 S

 --
  Stefano Forli, PhD

  Staff Scientist
  Molecular Graphics Laboratory
  Dept. of Integrative Structural
   and Computational Biology, MB-112F
  The Scripps Research Institute
  10550  North Torrey Pines Road
  La Jolla,  CA 92037-1000,  USA.

 tel: +1 (858)784-2055
 fax: +1 (858)784-2860
 email: fo...@scripps.edu
 http://www.scripps.edu/~forli/

 --
 BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT
 Develop your own process in accordance with the BPMN 2 standard
 Learn Process modeling best practices with Bonita BPM through live exercises
 http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_
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Develop your own process in accordance with the BPMN 2 standard
Learn Process modeling best practices with Bonita BPM through live exercises
http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_
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Re: [OpenBabel-Devel] Strange behavior when finding forcefields (Python)

2015-04-14 Thread Stefano Forli
Thanks for the reply!

I've realized I've asked a lot of questions about several aspects of the Python 
module in 
both Dev and Users list, that were related to details not much covered in the 
documentation.
I'm wondering if there's a way to contribute back and add all this information 
somewhere
in the web pages.

S

On 04/14/2015 03:14 AM, Noel O'Boyle wrote:
 It's true. To trigger plugin detection you need to make an
 obconversion object. This is a gotcha. Pybel does this on import.

 - Noel

 On 13 April 2015 at 23:12, Stefano Forli fo...@scripps.edu wrote:
 Hi all,
 I was debugging my Python code and I found a behavior that doesn't make much
 sense to me unless I'm missing something.

 Apparently, available forcefields are not found unless an OBConversion
 instance is created. I've made up an example by borrowing some code from
 Pybel, see attached.

 In fact, I've noticed that Pybel does indeed create an instance of it very
 early, so I'm wondering if there's an underlying reason for that.
 Thanks,

 S

 --
   Stefano Forli, PhD

   Staff Scientist
   Molecular Graphics Laboratory
   Dept. of Integrative Structural
and Computational Biology, MB-112F
   The Scripps Research Institute
   10550  North Torrey Pines Road
   La Jolla,  CA 92037-1000,  USA.

  tel: +1 (858)784-2055
  fax: +1 (858)784-2860
  email: fo...@scripps.edu
  http://www.scripps.edu/~forli/

 --
 BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT
 Develop your own process in accordance with the BPMN 2 standard
 Learn Process modeling best practices with Bonita BPM through live exercises
 http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_
 source=Sourceforge_BPM_Camp_5_6_15utm_medium=emailutm_campaign=VA_SF
 ___
 OpenBabel-Devel mailing list
 OpenBabel-Devel@lists.sourceforge.net
 https://lists.sourceforge.net/lists/listinfo/openbabel-devel


-- 
  Stefano Forli, PhD

  Staff Scientist
  Molecular Graphics Laboratory
  Dept. of Integrative Structural
   and Computational Biology, MB-112F
  The Scripps Research Institute
  10550  North Torrey Pines Road
  La Jolla,  CA 92037-1000,  USA.

 tel: +1 (858)784-2055
 fax: +1 (858)784-2860
 email: fo...@scripps.edu
 http://www.scripps.edu/~forli/

--
BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT
Develop your own process in accordance with the BPMN 2 standard
Learn Process modeling best practices with Bonita BPM through live exercises
http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_
source=Sourceforge_BPM_Camp_5_6_15utm_medium=emailutm_campaign=VA_SF
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