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

[Craig A. J. <cj...@em...>]

Ernst,

> 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.

That is VERY impressive.  I have to admit I'm surprised.  Maybe serialization is something I'll look into to improve my performance.

Craig