Hi All,
Just making some more patches to the 2D layout, and I am tempted to
deprecate the method: 'generateExperimentalCoordinates'.
Essentially this method first deletes hydrogens, lays out the rest of the
structure then adds them back in with a specialised HydrogenPlacer. Anyone
know the history of this? The other method 'generateCoordinates' handles
hydrogens just fine and if we wanted to special case this, I'd do it for
all terminal atoms, not just hydrogens. I can see there my a minor
performance boost, but that's probably negated by copies/deletions (N^2)
being done.
Does anyone use this method (generateExperimentalCoordinates) over the
other one (generateCoordinates), and if so why?
Regards,
John W May
john.wilkinson...@gmail.com
------------------------------------------------------------------------------
What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic
patterns at an interface-level. Reveals which users, apps, and protocols are
consuming the most bandwidth. Provides multi-vendor support for NetFlow,
J-Flow, sFlow and other flows. Make informed decisions using capacity
planning reports. https://ad.doubleclick.net/ddm/clk/305295220;132659582;e
_______________________________________________
Cdk-user mailing list
Cdk-user@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/cdk-user
