On Friday 03 March 2006 20:21, Rajarshi Guha wrote: > Hi, > I've placed a webservice that accepts SMILES and generates 3D > coordinates in SDF format > (http://blue.chem.psu.edu/~rajarshi/code/java/cdkws.html) > > While using the ModelBuilder3D I've noticed that it is quite memory > intensive - even for a small molecule like CCC. > > To make the WS run I had to set my Java VM (for Tomcat) heap size to > 128MB (from the default of 64MB). Of course Tomcat is taking up some of > the heap space, but I didn't expect coordinate generation for something > like CCC to be very intensive > > I was wondering whether this was a known fact or whether its something > on my side
The Model3D builder uses a quite large set of ring templates. Egon -- [EMAIL PROTECTED] PhD student on Molecular Representation in Chemometrics Radboud University Nijmegen Blog: http://chem-bla-ics.blogspot.com/ http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 ------------------------------------------------------- This SF.Net email is sponsored by xPML, a groundbreaking scripting language that extends applications into web and mobile media. Attend the live webcast and join the prime developer group breaking into this new coding territory! http://sel.as-us.falkag.net/sel?cmd=lnk&kid=110944&bid=241720&dat=121642 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
