2009/3/3 Vincent Le Guilloux <vincent.le-guill...@univ-orleans.fr>: > Quoting Egon Willighagen <egon.willigha...@gmail.com>: >> Just delete the original 2D coordinates first: >> >> for (IAtom atom : molecule.atoms()) atom.setPoint2d(null); > > Isn't it a waste of time? I mean, if 2D depiction coordinates are > already set, obviously it's a waste of time to recalculate them... Im > I missing something? My point was to know if the current algorithm > detects such case (Z = 0), and in which case wouldn't recalculates 2D > coordinates.
I think I must have misunderstood your question... I thought you asked about how to make 2D generation work if you already have 2D coordinates... then the easiest option would have been to delete them. There is some code somewhere to generate coordinates for atoms which lack them, and that's for example used in the ControllerHub in the jchempaint-primary branch, but I am not aware of any convenience code for this right now... or... anyone? Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------------ Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco, CA -OSBC tackles the biggest issue in open source: Open Sourcing the Enterprise -Strategies to boost innovation and cut costs with open source participation -Receive a $600 discount off the registration fee with the source code: SFAD http://p.sf.net/sfu/XcvMzF8H _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
