User 21b7e0228c
23-04-2008 07:52:24
Hi - the enclosed java code should, when provided with the "-uniquess" flag (unique SubStructure) be so kind and return, out of the data base in question, ONLY compounds including a SINGLE occurrence of the given query (passed as "-q query-smarts-or-whatever-file"). It does not, although I extensively played around with (what I though to be) both deprecated & non-deprecated syntaxes for MatchCountOptions setting & getting. Whatever I do... I get the same hit list, in which molecules with multiple occurrences happily show up - however, only ONE of their incarnations of the matched substructure is green-colored in the substructure-sensitive .mrv output formats. Could one get them ALL colored?
You can watch this live on http://infochim.u-strasbg.fr/webserv/VSEngine.html
(login, select the query tool and then create a "ChemAxon" subquery, which will give you the option to do default or Unique substructure matching.)
I need the unique stuff, as you may well guess, for chemical filtering trying to avoid picking compound with multiple reactive groups...
By the way, none of my attempts to see "what's in its head" by trying getMatchCountOptions.toString() or .toList() did not enlighten me at all. Why can't we just keep it simple: rather than imagining more and more weird data types one does not know how to deal with, an Option String is a String is a String (and may serve on Brasilian beaches as well).
Cheers!
You can watch this live on http://infochim.u-strasbg.fr/webserv/VSEngine.html
(login, select the query tool and then create a "ChemAxon" subquery, which will give you the option to do default or Unique substructure matching.)
I need the unique stuff, as you may well guess, for chemical filtering trying to avoid picking compound with multiple reactive groups...
By the way, none of my attempts to see "what's in its head" by trying getMatchCountOptions.toString() or .toList() did not enlighten me at all. Why can't we just keep it simple: rather than imagining more and more weird data types one does not know how to deal with, an Option String is a String is a String (and may serve on Brasilian beaches as well).
Cheers!