TODO plan

[nitish6174]

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

[ghutchis]

Here are my suggestions of "priority" todo:

Crucial

Testing:

• Invalid parameters/attributes to handle and detect corrupt log files
• API testing
• Scalability of database

Application web front-end

• Page to add a log file(s) to database
• Search page
• Page to show details of a particular parsed file

Important

API developement

• Support for searching by molecule's InChI/InChIKey
• Support for searching by molecule's name
• Upload a log file (POST API)

Really Nice

• Determine IUPAC and common name using InChI/other info
• Add authentication for APIs