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

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

Hi again,

I have now a simple OBMol to memory (de-)serializer that pretty much does 
the same as MDLFormat does but without the overhead of reading and parsing 
text.

For my sample search it now gives

Full search: 1544 ms instead of 1844 ms with V2000 Molfiles.

So another 17% have been cut.

Can somebody point me to information what additional info could be 
precomputed and stored in order to help the SMARTS matcher?

Frankly I don't really understand the code, but i see that it makes calls 
like IsAromatic(), CountRingBonds(), IsInRing(), KBOSum() etc.

None of those are explicitly calculated e.g. in MDLFormat. Are these 
properties calculated lazy on first request? And which of them could be 
calculated and stored upfront?

regards,

Ernst-Georg Schmid