User 8139ea8dbd
07-04-2008 22:02:35
Found a bad bug in the latest jchem cartridge
The following SQL suppose to return 9 (it turned nice in older releases).
But it returns 1 in the latest cartridge. The smarts is a standard smarts to calculate # of rotatable bonds.
select jcf_matchcount('CN(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCc4ccc(O)cc4)ncnc23','[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]') from dual
The following SQL suppose to return 9 (it turned nice in older releases).
But it returns 1 in the latest cartridge. The smarts is a standard smarts to calculate # of rotatable bonds.
select jcf_matchcount('CN(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCc4ccc(O)cc4)ncnc23','[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]') from dual