Title:
A Browser-Based Interface for Chemically-Aware Database Queries
Challenge Addressed:
Chemical Registration Database Search Interface
Challenge Summary:
Many of the details of the project will of course have to be decided by the eventual assembled team, but roughly speaking the app can be divided into two components.
On the server-side, the app will use a pared-down, static version of an existing chemical registration database. The server-side team will need to determined what data should be calculated and cached for the stored compounds, and build a set of scripts to process substructure, similarity, and exact match searches. These scripts will need to use various hashing and fingerprint filters to speed up search, and would make use of open source cheminformatics tools such as RDKit or OpenBabel. The scripts will listen for and serve responses to to requests coming from the client side.
The client-side team will need to build a working interface for initiating, editing, submitting, and viewing the results of various chemical queries. This interface should be simple, intuitive, and responsive. The team can decide at the outset of the hackathon what client-side libraries they want to use to build this interface, as well as coordinate with the server-side team about the formats and parameters of the requests and responses that would be required.
Number of Team Members Needed:
This team (6-8 members) would like to recruit additional members..
Useful Tools/Packages/Software:
Familiarity with chemistry and cheminformatics is an obvious plus, but the project will require a range of backgrounds, including some totally new to cheminformatics. Comfort with server side scripting languages (like Python or PHP) and/or web app languages (HTML, CSS, Javascript, Node.js, React, Elm, etc.) will also come in handy. I don't think a decision about specific languages should be made until the team is chosen.
Submitter:
Nathaniel R. Twarog, Senior Informatics Scientist, St. Jude