OESmartsParseOpts

The OESmartsParseOpts namespace encodes symbolic constants used as bit-masks to indicate how to interpret SMARTS and SMIRKS strings.

See also

• OEParseSmarts function

• OEParseSmirks function

This namespace contains constants.

Default

The combination of the following flags.

• OESmartsParseOpts::RingConstraint

• OESmartsParseOpts::Optimize

None

Only constraints explicitly specified in the SMARTS and SMIRKS strings are added to the OEQMolBase query structure.

Optimize

When the OESmartsParseOpts::Optimize option is turned on, the atom and bond expressions are optimized for substructure search.

RingConstraint

Additional ring constraint is added to each ring atom of the generated OEQMolBase query molecule.

This can significantly increase the performance of the substructure search. For example, matching the C1CCCCC1 ring against the CCCCCCCC chain will fail much faster, since none of the query ring atoms can be mapped to any of the target chain atom.