On 8/29/11 7:53 PM, budgerigar wrote: > I think you give a very good suggestion. I should define my own atom type. > There are much more work if if match the atom type between openbabel and > opls-aa. I only need to define the atom type in > http://towhee.sourceforge.net/forcefields/oplsaa.html and then use SMARTS to > match more atom.
The best resource for learning SMARTS is on the Daylight web site: http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html The most powerful feature is "Recursive SMARTS" which allows you to be very specific about an atom's environment. It's more complex than it first appears. There is also a good tutorial page and examples page: http://www.daylight.com/dayhtml_tutorials/languages/smarts/index.html http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html Craig ------------------------------------------------------------------------------ Special Offer -- Download ArcSight Logger for FREE! Finally, a world-class log management solution at an even better price-free! And you'll get a free "Love Thy Logs" t-shirt when you download Logger. Secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsisghtdev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
