OB has no 2D depiction built in as yet. Craig has some apparently compatible code running on the emolecules site and Tim has some nicely written undeployed classes for 2D depiction in http://github.com/timvdm/OBDepict/tree/master . In this code OBDepict draws the molecule and an abstract class OBPainter does the rendering. There are three derived classes, all of which use an external library for the graphics.
I have tweaked OBDepict and written an SVGPainter implementation that uses no libraries. This can be called programatically to write to a stream and there is also an output format with extra capabilities. It renders single molecules with a defined scale (by bond length), With multiple molecules it exploits SVG's characteristics and displays them in an approximately square table which fills the space available. When there are a lot of them, the molecules can become rather tiny, but some Javascript is embedded to zoom with the mousewheel and and pan by dragging (like a map) when the files are viewed in Firefox or Opera. I expect other standards-compliant programs (which excludes Internet Explorer) would also work. Having a set of molecules (for instance from a substructure search) laid out in front of you like thisis a good way of doing an initial appraisal. 2D coordinates are used if present, or automatically generated by --gen2D for 0D and 3D molecules. The background can be white or black. (I have slightly changed some of the colors in element.txt to facilitate this. I hope this doesn't cause problems.) There is also an option to display with aliases, like COOH, if they are present. The division between what OBDepict, SVGPainter and SVGFormat each handle is a little uneasy and the code sadly is more messy than Tim's original. Depiction is a huge topic and there is a lot more to be done. Chris ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
