Re: [Open Babel] Antwort: Re: Antwort: Re: Antwort: Re: Serializing OBMol to memory

[Igor F. [Contr] <ig...@he...>]

Ernst-Georg,

Would you mind posting a code snippet for those of us who don't want to
dig through the whole thread and then try to re-do the work all over
again? It sounds very interesting - and an impressive speed gain!

Igor

On Fri, 2009-03-20 at 14:07 +0100, ern...@ba...
wrote:
> OK, latest results:
> 
> I'm now doing kekulization and aromaticity detection at registration time 
> as Geoffrey Hutchinson suggested and resurrect the OBMol from a flat data 
> structure when needed.
> 
> Full search: 288 ms instead of 1844 ms with V2000 Molfiles.
> 
> > You may make small gains by storing more information about the molecule, 
> but the real problem with the SMARTS matcher is that it's inherently slow, 
> because of its design.
> 
> This is about 6.5 times faster than the Version with V2000 - I wouldn't 
> call this a small gain... :-) This also saves about 70% storage space 
> compared to a V2000 in the database.
> 
> Unfortunately, I can't help with the matcher itself...
> 
> regards,
> 
> Ernst-Georg Schmid
> 
> 
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Igor Filippov [Contr] <ig...@he...>