On Thu, 2006-02-09 at 16:42 +0100, [EMAIL PROTECTED] wrote: > > Thanks, > > I will try with the standard pdbatomtypes file. It would have also > been interesting to overload the function based in the supplied type > of molecule. I.e. if a IBioPolymer is supplied then the standard > pdbatoms typing is used. However, I think the way you have done should > give more freedom to the user.
Hmm, I think that since the NumericalSurface class is general, in that it considers any type of molecule, it would be better to allow the user to specify the atom type file. However, it might not be a bad idea for certain types of molecules (such as IBioPolymer as you mentioned). What do people think? > Is this already in CVS? I cannot acces it with CVS grab > (firewall :-((() so I have to ask ... Yes ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> <http://jijo.cjb.net> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- All great discoveries are made by mistake. -- Young ------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Do you grep through log files for problems? Stop! Download the new AJAX search engine that makes searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! http://sel.as-us.falkag.net/sel?cmd=lnk&kid=103432&bid=230486&dat=121642 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
