Total number of extracted templates = 7776 (0.99%)
Number of unique templates = 5092
Number of templates failures = 97 (0.01232%)
Number of templates with flipped chirality = 388
Errors and counts:
Number of templates that reproduces the correct reactants: 5987 (76.99%)
Number of templates that produces other reactants: 1261 (16.22%)
Removing 417 reactions with more than one product in template
Removing 97 reactions with failed template generation
Removing 1789 reactions with template unable to reproduce correct reactants
Number of unique templates before occurence filtering = 3708
Removing all templates with occurrence less than 3
Total number of selected templates = 2263
Total number of discarded templates = 3724
Number of unique templates = 340
Number of discarded unique templates = 3368
category | n templates | % of total | n unique templates | |
---|---|---|---|---|
0 | stereospecific | 601 | 26.56 | 116 |
1 | reagent controlled | 529 | 23.38 | 84 |
2 | substrate controlled | 1133 | 50.07 | 167 |
Saving selected templates to uspto_stereo_template_library.csv and discarded to uspto_stereo_template_library_discarded.csv.