[Openchemistry-developers] Contributing to OpenChemistry under GSoC 2017.

[Adam Tenderholt]

Hi,

You can use cclib to parse the data you've found. Here's a page describing
the various attributes available: http://cclib.github.io/data.html. For
instance, the atomic numbers of all atoms are available in the atomnos
attribute of a ccData instance.

Best regards,

Adam


On Tue, Mar 14, 2017 at 1:13 AM Saisankar Gochhayat <
saisankargochhayat at gmail.com> wrote:

> Hey ,
> This is regarding the REST API i am supposed to make for Open Chemistry ,
> i understood the requirements of the project . I was thinking of making a
> sample REST API example to include in my proposal . I was going through the
> https://github.com/cclib/cclib-data , if you could kindly guide me where
> to find the necessary data (chemical formula , atomic number , etc) to seed
> my database.
> Kind Regards,
> Saisankar Gochhayat
>
> On 10 March 2017 at 22:50, Adam Tenderholt <atenderholt at gmail.com> wrote:
>
> Hi,
>
> Thank you for your interest in Open Chemistry. The project you've
> mentioned is basically completely new, at least as far as I know, so I
> think it makes sense to put together a simple website that uses some of the
> building blocks from Open Chemistry.
>
> For instance, you could create a REST API that returns basic information
> about molecules in a database (e.g. chemical formula, number of atoms,
> etc.). You'd seed your database using existing data from the cclib project
>  https://github.com/cclib/cclib-data. Other useful features include:
>
> * implement a HTML/JS interface that displays the molecule in 3D using
> 3Dmol.js (http://3dmol.csb.pitt.edu/index.html)
> * implement a PUT method to upload brand new files (cclib parses results
> into the database)
> * Dockerize your app so it can be easily shared
>
> Finally, make sure to read over guideline for applying to GSoC with Open
> Chemistry: http://wiki.openchemistry.org/Applying_to_GSoC
>
> Best regards,
>
> Adam
>
>
> On Fri, Mar 10, 2017 at 7:34 AM Saisankar Gochhayat <
> saisankargochhayat at gmail.com> wrote:
>
> Hello ,
>              I am Sai sankar Gochhayat . I am a CS Undergrad in CET ,
> Bhubaneswar . I currently in Sophomore year , going to complete my
> Bachelors degree by 2018.
>              I have worked on Javascript and Python on a number of Web
> development projects. I have experience with D3.js , ejs , Scikit Learn ,
> bootstrap , and a number of popular libraries. I am comfortable in making
> REST api's and working on Flask.
>              I keen to work on Project: Computational Chemistry Web
> Repository . I looking for guidance in this field .
>              I want to dedicate my summer of 2017 working for Google
> summer of code and i haven't taken up any other work.
>
> Thank you,
> Sai sankar Gochhayat
> saisankargochhayat at github.io
> hangout handle-saisankargochhayat
> Phn No. -+918895173255 <+91%2088951%2073255>
>
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>
>
>
>
> --
> sai
>
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