OMEGA Release 2.5.1.4 OpenEye Scientific Software, Inc.
OMEGA Release 2.5.1.4 OpenEye Scientific Software, Inc.
OMEGA Release 2.5.1.4 OpenEye Scientific Software, Inc.
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
<strong>OMEGA</strong>, <strong>Release</strong> <strong>2.5.1.4</strong><br />
The first field is the SELECT keyword. The second field indicates the name for the selection (again for logging<br />
purposes). The third field is the minimum number of substructures required to be in the molecule. The fourth field<br />
is the maximum number of substructures allowed in the molecule. The fifth field is the substructure defined by a<br />
SMARTS pattern. The example requires that molecules contain exactly one amine. Currently, only a single SELECT<br />
statement is allowed in the filter file. Any complex boolean substructure statements can be incorporated directly into<br />
the SMARTS. If multiple SELECT statements occur in a filter file, only the final one will be applied.<br />
12.4. Selection Statements 103
Change language