Performing a reaction

A program that uses a SMIRKS to perform reactions on single molecules. The OpenEye OEUniMolecularRxn class is designed to react every instance of the reactant pattern in the input molecules and so is useful for normalization reactions.

Example

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

Code

Download code

unimolrxn.cpp

See also

• OEUniMolecularRxn class

• Library generation section