TODO plan #1
Description
Database setup
- Function to loop through files in directory and parse
- Determine molecular formula of parsed file
- Determine InChI corresponding to parsed file
- Generate SVG for parsed file
- Setting up molecule document schema
- Setting up parsed file document schema
- Finding extreme values of attributes (for filtering purpose in API)
- Determine IUPAC and common name using InChI/other info
- Find and store data/properties about molecule using PubChemPy
API developement
- Fetch all molecular formulas (
/api/browse/molecules) - Fetch all parsed files (
/api/browse/files) - Fetch documents corresponding to a molecular formula (
/api/browse/<formula>) - Get details of a particular parsed file (specified with MongoDB document id) (
/api/file/<doc_id>) - Search API which supports filtering by various attributes available in parsed files (
/api/search/<search_params>) - Support for searching by molecule's InChI/InChIKey
- Support for searching by molecule's name
- Upload a log file (
/api/upload) - Add a log file to data repository (
/api/addfile) - Add authentication for APIs
Application web front-end
- Page to upload log file and view results instantly
- Page to add a log file(s) to database
- Browse repository by molecular formula
- Search page
- Page to show details of a particular parsed file
- Button to download particular file data in JSON format (just like given by /api/file/<doc_id>)
Testing
- Scalability of database
- Size limit of parsed file which can be inserted as a MongoDB database
- Invalid parameters/attributes to handle and detect corrupt log files
- API testing
- Non-API URLs
- Front-end testing (using Selenium)
Miscellaneous
- Dockerize the app
- Add option to map port for flask app and MongoDB
- Deploy an instance on a public server for user testing
- Add method to find best view when generating SVG
- Develop regex-like molecular formula matcher
- Develop support for structural search
Partially completed (from above list)
- Generate SVG for parsed file : Investigate the crash issue (Script crashing while generating SVG #4)
- Search : Add filters corresponding to more attributes
- Page to show details of a particular parsed file : Identify more attributes suitable for display in tabular form rather than separately