tag:blogger.com,1999:blog-17889588.post1661689021821328832..comments2024-03-13T07:14:55.283+01:00Comments on chem-bla-ics: Extracting 3D coordinates from PDB files with Groovy CDKEgon Willighagenhttp://www.blogger.com/profile/07470952136305035540noreply@blogger.comBlogger2125tag:blogger.com,1999:blog-17889588.post-17934927219144338482011-02-07T07:42:24.460+01:002011-02-07T07:42:24.460+01:00Yeah, that's what you get when you write a few...Yeah, that's what you get when you write a few targeted commands. Nice! This is, BTW, what the Bioclipse Scripting Language is about too, defining a new scripting language with such shortcuts, while the CDK is just a library with no intention to do things with shortcuts, but create flexibility and traceability. (I would love to be able to quantify something like that :)Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-14637145848351451042011-02-06T22:49:25.723+01:002011-02-06T22:49:25.723+01:00My first conference paper: http://www.ks.uiuc.edu/...My first conference paper: http://www.ks.uiuc.edu/Publications/Papers/PDF/DALK97/DALK97.pdf "Using TCL for Molecular Visualization and Analysis."<br /><br />In VMD the code would be something like:<br /><br />mol new 1CRN<br />set coords [[atomselect top all] get {x y z}]Andrew Dalkehttps://www.blogger.com/profile/17091314849699854287noreply@blogger.com