5.1.6 Selection statements

The select statement allows a filter file to specify the required number of substructures in order to be able to pass the filter. These statements are similar to new rules except that they list a required range for passing the filter rather than the range for failing to pass the filter. For example:

SELECT amine 1 1 [N;!$(*-* [!#6;!#1]);!(*=,#*)]

The first field is the SELECT keyword. The second field indicates the name for the selection (again for logging purposes). The third field is the minimum number of substructures required to be in the molecule. The fourth field is the maximum number of substructures allowed in the molecule. The fifth field is the substructure defined by a SMARTS pattern. The example requires that molecules contain exactly one amine. This version of filter only accepts a single SELECT statement. Any complex boolean substructure statements can be incorporated directly into the SMARTS. If multiple SELECT statements occur in a filter file, only the final one will be applied.

				FILTER Database preparation Property calculation

				FILTER Database preparation Property calculation