Re: [Open Babel] ??: what's the difference between FP3 and FP4

[Chris M. <c.m...@ga...>]

I don't know but I think they were chosen by Christian Laggner, see 
the comments in the file.


LiYun wrote:
> Thank you for replying so quickly. But I still have a question, you
> mentioned that FP3 is based on Checkmol, then how the functional groups in
> FP4 are defined, are they from another database?
> 
> -----????-----
> ???: Chris Morley [mailto:c.m...@ga...] 
> ????: 2009?8?21? 15:17
> ???: ope...@li...
> ??: LiYun
> ??: Re: [Open Babel] what's the difference between FP3 and FP4
> 
> LiYun wrote:
>>          I am a little confused about the difference between FP3 and FP4 
>> since they both define functional groups of chemicals.
> 
> The datafiles that define the functional groups are different: 
> patterns.txt and SMARTS_InteLigand.txt. There is also another similar 
> fingerprint MACCS which uses MACCS.txt. It is also possible to use 
> other datafiles with lists of SMARTS patterns and to define your own 
> fingerprint in plugindefines.txt, as is done for MACCS.
> 
> For FP3 I started to write SMARTS patterns for the functional groups 
> used by the program Checkmol, but this proved too big an undertaking 
> and existing sets prepared by others are a much more practical way 
> ahead. FP3 was retained merely as a example of how to write your own 
> list, but has caused confusion and I think it needs to be removed.
> 
> Another question
>> is the writer mentioned that the patterns.txt is not complete, is there 
>> any complete version for files for FP2?
> SMARTS_InteLigand.txt and MACCS.txt or you could write your own (and 
> share it).
> 
> Chris
> 
> 
> 
> ------------------------------------------------------------------------
> 
> 
> No virus found in this incoming message.
> Checked by AVG - www.avg.com 
> Version: 8.5.408 / Virus Database: 270.13.63/2316 - Release Date: 08/20/09 18:06:00
>