I cannot agree about default behaviour - at IDBS we have done different way
and this why fragment-based models based on IDBS fragment-structure mapping
was so good...
looking like I will need to write my own mapping...
Regards,
Evgueni
2009/12/1 Adrian Schreyer <adr...@cryst.bioc.cam.ac.uk>
> You need to provide a more specific query. *CCCC is very generic and hits
> everything in the molecule except the sulfur and the imidazole. I am not
> sure about 17 hits but I can count at least 15. This is the default
> behaviour in every toolkit, by the way.
>
> You should try the SMARTS tester from Daylight to visualise your
> substructure matches
> http://www.daylight.com/daycgi_tutorials/depictmatch.cgi
>
> Adrian
>
> On Tue, Dec 1, 2009 at 11:39, Evgueni Kolossov <ekolos...@gmail.com>wrote:
>
>> >I will repeat myself: please provide a specific match that you
>> >consider to be wrong.
>> I can investigate if it make sense
>>
>>
>> >Comments like this do not improve my motivation to continue to be
>> helpful.
>> I am sorry - I have no intention to offend you. I just cannot understand
>> the purpose of this function with current limitations
>>
>> Regards,
>> Evgueni
>>
>> 2009/12/1 Greg Landrum <greg.land...@gmail.com>
>>
>>> On Tue, Dec 1, 2009 at 12:31 PM, Evgueni Kolossov <ekolos...@gmail.com>
>>> wrote:
>>>
>>> > I can investigate but even without this cyclic/non-cyclic problem there
>>> > cannot be 17 matches! Especially with uniquify set to true.
>>>
>>> I will repeat myself: please provide a specific match that you
>>> consider to be wrong.
>>>
>>> > So, this function is actually useless.
>>>
>>> Comments like this do not improve my motivation to continue to be
>>> helpful.
>>>
>>> -greg
>>>
>>
>>
>>
>>
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