On Mon, 2006-11-27 at 19:29 +0100, M.Schumann wrote: > Hi, > > is there a documentation of the algorithm, which the NumericalSurface in > org.openscience.cdk.geometry.surface uses? > It looks like it only uses the vdw-radii of the atoms of a molecule. The > JavaDoc says, that NumericalSurface is based on the "DCLM method by > Peter McCluskey". Is there a free paper about it?
The DCLM method is actually by Eisenhaber et al. (J. Comp. Chem., 1995, 16(3), 273-284) The version in the CDK is based on the (slightly simplified) implementation of the DCLM method by McCluskey used in MMTK. ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- All syllogisms have three parts, therefore this is not a syllogism. ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys - and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
