[Openchemistry-developers] (no subject)

[Geoffrey Hutchison]

Dear Aman,

Thank you for your interest - hope you are doing well too.

The mailing list for Open Babel is openbabel-devel @ lists.sf.net <http://lists.sf.net/>.

My suggestion in terms of the CoordGen library is to first start with the Open Babel library (e.g., compile it from source, etc.):
https://open-babel.readthedocs.io/en/latest/Installation/install.html#compiling-open-babel <https://open-babel.readthedocs.io/en/latest/Installation/install.html#compiling-open-babel>

Assuming you've got that set up, you should take a look at the CoordGen code:
https://github.com/schrodinger/coordgenlibs <https://github.com/schrodinger/coordgenlibs>

Particularly, take a look at the CoordGen example:
https://github.com/schrodinger/coordgenlibs/blob/master/example_dir/example.cpp <https://github.com/schrodinger/coordgenlibs/blob/master/example_dir/example.cpp>

The project will require code to "bridge" between the Open Babel OBMol class and the CoordGen classes - essentially, you'll need to create atoms / bonds with sketcherMinimizerMolecule() based on the Open Babel atoms / bonds. An important part of that is also the stereochemistry. Then you generate the 2D coordinates and copy them back to the atoms in the OBMol.

You may wish to look at various issues to submit a pull request, e.g. (I'll go through and mark more as good-first-issue)
https://github.com/openbabel/openbabel/issues 

Hope that helps,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh at pitt.edu
twitter: @ghutchis
web: https://hutchison.chem.pitt.edu/

> On Mar 13, 2021, at 12:58 PM, Aman Kumar <kumaramanjha2901 at gmail.com> wrote:
> 
> Hello,
> 
> I hope everyone is safe and in good health in the wake of prevailing COVID-19.
> 
> My name is Aman Kumar and I am a 3rd-year Computer Science undergraduate student at Shri Mata Vaishno Devi University. I have been working with Python, CPP, Web Development and deep learning for a couple of years now and have in-depth knowledge of it. I look forward to contributing to "Open Chemistry" as part of this year's GSoC and work on the project "Integrate CoordGen Library". The prior guidance from the mentors and the community members will be very much helpful.
> 
> My Linkedin Profile:- https://www.linkedin.com/in/aman-kumar-6b31b9127/ <https://www.linkedin.com/in/aman-kumar-6b31b9127/>
> My github profile - https://github.com/Arraxx <https://github.com/Arraxx>
> Thank You,
> 
> Aman Kumar
> 
> _______________________________________________
> Openchemistry-developers mailing list
> Openchemistry-developers at public.kitware.com
> https://public.kitware.com/mailman/listinfo/openchemistry-developers

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://public.kitware.com/pipermail/openchemistry-developers/attachments/20210313/dba630c5/attachment.htm>