On 23 September 2010 15:29, Chris Morley <[email protected]> wrote: >> Almost perfect - you've even already added the molecule title. There's >> one small error though. It seems that the list of fragments is not >> cleared between molecules in a multi-molecule file. So the list of >> fragments for the final molecule contains all of the fragments for all >> of the other ones. > > Whoops! This initialization got moved so many times that it ended up > getting lost. Now fixed, I hope.
Looks good now. This feature is useful for answering the question: do the same fragments occur in Set A as in Set B? Some programming is required, but it's fairly easy to visualise the fragments too. - Noel ------------------------------------------------------------------------------ Nokia and AT&T present the 2010 Calling All Innovators-North America contest Create new apps & games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
