Re: [OpenBabel-Devel] GSoC project introduction - C.C. web repository

2017-08-23 Thread Nitish Garg 
Hello everyone,

As my GSoC 2017 project, I had started work on developing framework which
can be used by groups to setup their own data repository of chemistry
format log files and deploy a (public) server providing REST API and web
interface to browse and view the documents in the repository, search/filter
using parsed attributes available, add new files to the database,
downloading a document's data and instantly parse a log file with cclib by
uploading in the browser.
The project makes use of cclib, 3dmol.js and openbabel and is a
flask-mongodb based framework.

This was a new project and is in a rudimentary stage. I would like the
interested people to setup an instance on their machine and try out the
project so that more requirements can be brought out and issues be reported.

The project is currently available at:
https://github.com/nitish6174/cclib-web

Here is the TODO for the project:
https://github.com/nitish6174/cclib-web/issues/1

Right now, the code is not documented and tested and I expect a lot of
issues/crashes.
However, I believe the instructions for deploying should be easy-to-follow
when using docker.

Also, we are yet to decide a suitable name for the project and would like
to hear some suggestions. Some names suggested earlier were ChemVault,
stockroom, molvault etc and with appending Open before these words (like
OpenChemVault).

Looking forward to hear suggestions and ideas by which this project can be
taken further.

Thanks,
Nitish Garg
https://github.com/nitish6174


On Thu, May 11, 2017 at 1:11 PM, Noel O'Boyle  wrote:

> Hi Nitish,
>
> Welcome and best of luck. Hope you enjoy your project, and I look
> forward to seeing your progress.
>
> - Noel O'Boyle
>
> On 8 May 2017 at 14:06, Nitish Garg  wrote:
> > Hi everyone,
> >
> > I am working on the project "Computational Chemistry Web repository"
> 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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> > https://lists.sourceforge.net/lists/listinfo/openbabel-devel
> >
>
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Re: [OpenBabel-Devel] GSoC project introduction - C.C. web repository

2017-05-11 Thread Noel O'Boyle 
Hi Nitish,

Welcome and best of luck. Hope you enjoy your project, and I look
forward to seeing your progress.

- Noel O'Boyle

On 8 May 2017 at 14:06, Nitish Garg  wrote:
> Hi everyone,
>
> I am working on the project "Computational Chemistry Web repository" 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/
>
> --
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> ___
> OpenBabel-Devel mailing list
> OpenBabel-Devel@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-devel
>

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[OpenBabel-Devel] GSoC project introduction - C.C. web repository

2017-05-08 Thread Nitish Garg 
Hi everyone,

I am working on the project "Computational Chemistry Web repository
"
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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