Noel, Thanks for the input. Regarding the floating point problems, that's what I assumed, but I didn't know what to use for a safe delta. Is this a decent approach otherwise?
The alternate method sounds great. I'll do a little research and see if that will work for us. Thanks for the pointer. Greg On Tue, May 15, 2012 at 1:32 AM, Noel O'Boyle <[email protected]> wrote: > The coordinates should not change on copying the molecule (I just tested > this). > > However, I'm guessing that you are comparing two floating point numbers > using "if x==y". If you search around the web, you will see that you should > this doesn't work for a variety of reasons. Instead, you should compare two > non-integers using "if (x-y)<delta" (where delta is 0.0001 or whatever). > An alternative method for your problem would be to search for the isolated > molecule in the complex. See > http://openbabel.org/api/2.3/group__substructure.shtml and > CompileMoleculeQuery. I think (!) these should work from Python okay... ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
