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

[<ern...@ba...>]

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