Re: [Rdkit-devel] GSoC project introduction - C.C. web repository

[Brian K. <fus...@gm...>]

Nitish,
  This is pretty interesting stuff :)  There has been thinking about
open-sourcing our in-house descriptor engine that we use to call some
common chemistry software libraries.  If it would be helpful at all, I can
advance this project forward faster if you may find it useful.  Note that a
good half of the run-time is dedicated to actually being able to run the
software, so it may be a good companion piece.

Additionally, this is the first time I have heard of cclib actually, so
thanks for bringing it to our attention.

Cheers,
 Brian

On Mon, May 8, 2017 at 9:06 AM, Nitish Garg <nit...@gm...>
wrote:

> Hi everyone,
>
> I am working on the project "Computational Chemistry Web repository
> <https://summerofcode.withgoogle.com/organizations/6519372857212928/#6682363720368128>"
> during GSoC 2017.
> This project will require using cclib, 3Dmol.js, OpenBabel (and probably
> RDKit in extension of this project) and thus, it suits to introduce this
> project to the various mailing lists.
>
> This project is completely new and I would love to receive ideas from the
> community on additional functionalities that can be added to this project.
> Also, the official name of this project is yet to be fixed. I had
> suggested 'CCviewer'. Let us discuss an appropriate name for the project.
>
> Project abstract:
> cclib is used to parse calculation results from various chemistry software
> log files. This project will be a flask-based framework making use of cclib
> to parse a collection of such log files, store the parsed data in a
> database and enable searching & filtering of these data records via a REST
> API. The web front-end will be based on this API. Also, a chemistry
> software log file can be uploaded on the webpage which will be parsed with
> cclib to show the results.
> Thus, this project will provide a web GUI for cclib, add searching
> capability and also make use of 3Dmol.js to visualize the molecule in
> browser (when file is uploaded as well as in search results).
>
> I had started with the simple functionality of showing parsed results from
> uploaded file. The current code can be seen at : https://github.com/
> nitish6174/cclib-web.
> I hope to migrate the code to a new repository under OpenChemistry's
> github.
>
> Thanks,
> Nitish Garg
> B.Tech undergraduate, IIT Guwahati
> GitHub : https://github.com/nitish6174
> Website : http://nitish6174.com/
>
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