Performing a reaction

A program that uses a SMIRKS specification to perform reaction transformations on single molecules. The OEUniMolecularRxn class is designed to transform every instance of the reactant pattern in the input molecules and can be useful for structure normalization activities.

Example

prompt> applytransform.py '[NH2:1]>>[Nh3+:1]' dbase.oeb.gz output.oeb.gz

Code

Download code

applytransform.py

See also

• OEUniMolecularRxn class

• Library generation section