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

Code

Download code

applytransformiter.py

See also

• OEUniMolecularRxn class

• Library generation section