Performing a reaction¶
A program that uses a SMIRKS specification to perform individual reaction transformations on each input molecule.
This utility demonstrates how a loop using OEGetUniMolecularRxnIter would be coded which could
then be augmented to score or choose the “best” transformed product by some user specified criteria if there were
multiple sites where the transformation could occur.
Example¶
prompt> applytransformiter.py '[NH2:1]>>[Nh3+:1]' dbase.oeb.gz output.oeb.gz