ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Suggestion: put chemdraw files within each reaction family
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
Rather than have that top level folder /families containing a multi-page chemdraw and pdf file showing all the reaction families, how about have a small picture (chemdraw, pdf, maybe png) within each /input/kinetics/families/* folder? These would be easier to keep up to date as families are added / changed / removed, and would reduce the difficulty of cross-referencing to see what is what. The images could be included into documentation and the website. I was about to suggest they could easily appear at https://rmg.mit.edu/database/kinetics/families/, but then found there are already images there, which begs the question: where do these come from and how are they maintained, if not part of the RMG-database repo?
One could pretty easily write a script that compiles all the images into a master sheet if we want to preserve the "print this document for an index of all families" type list.
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Research direction
Compare the current top-level /families assets with the per-family folders under /input/kinetics/families/*, then inspect the existing images at the RMG website URL to determine how they are maintained. Define which image format and location should be authoritative, and whether a generated master index is still needed. Done means each family can include an up-to-date image and the documentation or website can use it consistently.
Written by the indexing model from the issue text.
Assessment
- Domain
- databases, documentation
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100