Hi Remy, On Wed, Oct 7, 2009 at 1:23 PM, remy d1 <[email protected]> wrote: > I try to make substructure search with jchempaint applet and a MySQL > database. I use MyChem ( http://mychem.sourceforge.net ) to generate > SMILES in my database.
Good. This is very useful functionality, and we have been thinking about working on this for Bioclipse StructureDB too... > Is there any system to convert a classic SMILES into a SMARTS code or > the contrary ? Could we get a SMARTS code directly from the applet > like getSmiles() javascript function ? No, drawing SMARTS is currently not possible, but adding such functionality is now easier with the new JChemPaint design... What you would do is: * overwrite the module to draw atoms * create QueryAtom instead of IAtom upon draws * write a RendererModule to draw QueryAtom's the way you like * add a popup menu for editing the properties of the QueryAtom * write a fork of the SMILES generator to create SMARTS from the QueryAtomContainer Egon -- Post-doc @ Uppsala University Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
