5.1.5 New rules

New rules specify additional functional groups or substructures that may be used with the default Filter. They must specify a substructure definition in the form of a SMARTS in addition to the substructure name and maximum limit. For example:

NEWRULE norborane 1 C1CC2CCC1C2

The first field is the NEWRULE keyword. The second field defines the name associated with the substructure (primarily for logging purposes). The third field indicates the maximum number of the substructure that can be allowed. The fourth field is the SMARTS string for the substructure, norborane in this case. This example rule would indicate that molecules with a single norborane substructure would be allowable, but that those with 2 or more norboranes would be eliminated.

Newrules that have a name that is identical with one of the original rules take precedence over the original rule.

				FILTER Database preparation Property calculation

				FILTER Database preparation Property calculation