Hello! I write this letter to get some information about a topic, namely 3d structure generation in CDK.
As far as I'm concerned CDK provides the ModelBuilder3D class for generating 3d coordinates of a Molecule. This one is suitable for generating 2d coordinates for smaller or medium molecules. It came to my mind that whether it would be good to have a 3d coordinate generator for biomolecules, e.g. proteins, ... I found an article of 3d coordinate generation based on z-matrix coordinates. I post the link . If anybody can give his or her opinion on how to improve the 3d generation of CDK, please write a mail. http://onlinelibrary.wiley.com/doi/10.1002/jcc.20237/abstract This article compares different methods for generating 3d coordinates fast. Thanks, Daniel Szisz ------------------------------------------------------------------------------ Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access to virtual desktops. With this all-in-one solution, easily deploy virtual desktops for less than the cost of PCs and save 60% on VDI infrastructure costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
