Input files for an optimization with the more general hydrogen type ([#1:1]-[#6X4]-[#6X3]=[#7,#8]), which covers esters, ketones, amides, imines, and amidines (although only exercised for esters and ketones in this training/test set).
Todos
Notable points that this PR has either accomplished or will accomplish.
Description
Input files for an optimization with the more general hydrogen type ([#1:1]-[#6X4]-[#6X3]=[#7,#8]), which covers esters, ketones, amides, imines, and amidines (although only exercised for esters and ketones in this training/test set).
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
Status