Hi Gianluca, On Mon, Jan 24, 2011 at 1:23 PM, [email protected] <[email protected]> wrote: > I am building some depictions where I need to show some atom based > properties. My input structures are hydrogen complete and many > structures have H atoms amongst heavy atoms; my issue is I'd like to > avoid drawing hydrogens (depictions are often very cluttered because > of them), but if I remove them before the Compute2DCoords() call, I > lose the ability to correctly highlight the atoms referencing them by > index. > > Is there any way to do what I need?
The current release of the code doesn't really support this but it's one of those easy-to-add features that make sense to me. I just checked in some changes to the drawing code so that it supports the ignoreHs argument: [5]>>> Draw.ShowMol(mh,ignoreHs=True) or: [6]>>> Draw.MolToFile(mh,'blah.png',ignoreHs=True) Best Regards, -greg ------------------------------------------------------------------------------ Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! Finally, a world-class log management solution at an even better price-free! Download using promo code Free_Logger_4_Dev2Dev. Offer expires February 28th, so secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsight-sfd2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
