On Tuesday 04 July 2006 10:01, Miguel Rojas Cherto wrote: > This will also modify or eliminate the setParameters method which was the > key function to set the atom-targetPosition to calculate, isn't it.
Well, the function of the parameters was not so much to pick the IAtom in the molecule, but set descriptor parameters. For example, for Gasteiger-Marsili charges (total, sigma, ...) one such parameter would be the number of iterations. Egon -- Egon Willighagen http://chem-bla-ics.blogspot.com/ Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
