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

[Geoffrey H. <ge...@ge...>]

On Mar 19, 2009, at 7:56 AM, ern...@ba... wrote:

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

But that depends on what kind of SMARTS you have. You may never need  
CountRingBonds().

> 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?

Probably the most useful would be to force aromaticity detection and  
Kekulization and save it the results.

Cheers,
-Geoff