Code and data for PRISM amide-coupling kinetics, from plate images to the machine-learning models.
| folder | step | output |
|---|---|---|
1_image_analysis |
plate images → inflection time of every well | one workbook per plate (times_and_concs.xlsx) |
2_rate_fitting |
per-well hydrolysis control (1.5×), rate constants, reaction classes | PRISM_rates*.xlsx in 3_ml_model/data/datasheets |
3_ml_model |
reactivity classifier and rate-constant regressor; held-out evaluation; NMR and Hammett comparisons | models, results, docs/RESULTS.md |
Each folder has its own README. To rebuild the rate tables and rerun the models:
cd 2_rate_fitting
python scripts/prism_perwell.py --plates inputs/original_plate_files_99.zip --outdir outputs
cd ../3_ml_model
./run_all.shThe plate images are not included. The 99 plate workbooks they produced are
in 2_rate_fitting/inputs.
Claude Code (Anthropic, claude-opus-5-5, October 2026) was used as a tool to
help organize and combine these workflows into this repository.