Hi Rajarshi, Just wanted to come back to this always returning (and most annoying) subject. Why not add a parameter too all descriptors like the aromaticity in the class AromaticBondsCountDescriptor and put the default to yes.
So nobody can make the mistake of forgetting to add them but if you want to improve performance you do it first and switch the parameter to no. Cheers, Peter ------------------------------------------------------ Specs Kluyverweg 6 2629 HT DELFT The Netherlands p +31 15 2518111 (office) p +31 15 2518139 (direct) f +31 15 2518181 peter.m...@specs.net www.specs.net ------------------------------------------------------ > -----Original Message----- > From: Rajarshi Guha [mailto:rg...@indiana.edu] > Sent: Tuesday, 28 April, 2009 17:55 > To: Peter Maas > Subject: Re: CDKDescUI - Add Explicte Hydrogens > > > On Apr 28, 2009, at 11:51 AM, Peter Maas wrote: > > > Aha, so it will pay off to add explicite hydrogens on for hand. > > ? > > I think it's bets to run the UI with explicit H set to off > > > Seems like a very bad situation, setting a flag should solve it I > > guess. > > Indeed - the tricky part is to identify all the possible scenarios > where a property (aromaticity, explicit H's etc) become dirty and > ensure that the flag is set or cleared appropriately > > > Is the discussion somewhere on line? > > > There was some discussion on cdk-devel, try searching for caching > > ------------------------------------------------------------------- > Rajarshi Guha <rg...@indiana.edu> > GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 > ------------------------------------------------------------------- > Q: What's polite and works for the phone company? > A: A deferential operator. > ------------------------------------------------------------------------------ OpenSolaris 2009.06 is a cutting edge operating system for enterprises looking to deploy the next generation of Solaris that includes the latest innovations from Sun and the OpenSource community. Download a copy and enjoy capabilities such as Networking, Storage and Virtualization. Go to: http://p.sf.net/sfu/opensolaris-get _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
