ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-website
Search by stoichiometry / formula
Open
Nobody has claimed this yet.
Feature
- Dominant language
- Python
- Stars
- 22
- Forks
- 30
- PR merge metrics
- No merged PRs in 30d
Description
Stephen Klippenstein suggests an ability to search (thermo and kinetics) by chemical formula (stoichiometry) instead of SMILES. A lot of people would find this helpful.
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by locating the existing thermo and kinetics search entry points and tracing how they currently accept SMILES. Clarify how formula-based stoichiometry matching should behave, then identify the relevant tests; done means both search areas support chemical formula queries with verified results.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- django, python
- Domain
- backend, search
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100