author

Lukas Turcani

contact

lukasturcani93@gmail.com

Introduction.

Molder is a data collection website for molecules. When hosted, it looks like this:

Note that the website shows an interactive 3D rendering of the molecule and not a 2D picture.

The point is for users to give their opinion on a bunch of molecules in a database. Data collected in this way can be used for machine learning or in some other way. The number of buttons and question the users answer can be changed depending on the task.

Data collection should also work from phones and tablets. The desktop version of the site may have to be requested by the user's phone for this to work, however.

The project is written in flask.

How do I use Molder for my project?

Deploy it like any other flask app.

Molder looks at the file database/database.json, which contains a number of molecular structures. Users accessing the site will be sent the structures in this file and when they click a button their response will be sent back to the server and saved.

The server will send each structure in database/databse.json to a single user only, unless the structure is also listed in database/shared.json. If this is the case, then the structure will be seen by all users.

To make users see your molecules, simply replace the files database.json and shared.json with your own.

To change the question and modify the buttons, including adding or removing them, change static/index.html and static/index.js.

The server will save the results into a database called results.sql which holds a single table with the columns username, molecule and opinion.

Files.

__init__.py

Sets up the flask app.

site.py

Defines the app code.

db.py

Defines database code.

static/index.html

The website.

static/index.css

Styles the website.

static/index.js

Makes the website interactive. Handles communication with the server.

static/colors.html

Gives the name of each element and the corresponding color.

database/database.json

Holds the database of molecules which are to be evaluated by users. The molecules are stored as a dictionary where the key is the InChI of the molecule and the value is the structural info of the molecule. The structural info is the content of a V3000 .mol file of the molecule.

database/shared.json

Holds a list of InChIs belonging to molecules in database.json. Molecules in this list will be seen by all users.