Re: [PyMOL] How to modify toGroup script to also save individual .pdb files?

2010-12-02 Thread Ramiro Téllez Sanz
Thanks Jason, your script works wonderfully. On Thu, Dec 2, 2010 at 3:00 PM, Jason Vertrees < jason.vertr...@schrodinger.com> wrote: > Hi Ramiro, > > You have a couple options. First you can select File > Save > Molecule... from the upper control window and choose all the files, or > you can run

Re: [PyMOL] creating anaglyphic 3D images in PyMOL

2010-12-02 Thread Jason Vertrees
Hi Emilio, Yes, PyMOL can indeed produce anaglyph images in stereo (even ray-traced). This has to be PyMOL's most cost-effective 3D solution. Here's how: # grab a protein fetch 1oky, async=0 # setup a scene for viewing; greys work nicely color grey70 as sticks, org zoom resn STU show surface, p

[PyMOL] creating anaglyphic 3D images in PyMOL

2010-12-02 Thread Emilio Xavier Esposito
Hi I know that I can create cross-eye stereo images with PyMOL but I was curious how to create anaglyphic (Red/Blue, Red/Cyan or Red/Blue-Green) 3D images similar to those created in Spartan. Other than post-processing the images with Photoshop, is there a way to have PyMOL natively construct thes

Re: [PyMOL] How to modify toGroup script to also save individual .pdb files?

2010-12-02 Thread Jason Vertrees
Hi Ramiro, You have a couple options. First you can select File > Save Molecule... from the upper control window and choose all the files, or you can run the 30-second old saveGroup command (http://www.pymolwiki.org/index.php/SaveGroup). It's easy to save a group to disk as one file ('save fileN

Re: [PyMOL] How to modify toGroup script to also save individual .pdb files?

2010-12-02 Thread Ramiro Téllez Sanz
I answer myself. New OpenBabel 2.3.0 is able to process .pdbqt files, so what I wanted is now as simple as $ babel -ipdbqt file.pdbqt -osdf newfile.sdf after upgrading my OpenBabel installation. However, it would still be interesting to have the option to save the individual pdb for each pose fro

[PyMOL] How to modify toGroup script to also save individual .pdb files?

2010-12-02 Thread Ramiro Téllez Sanz
Thanks for reading this. I am doing docking studies with Vina, getting a single .pbqt file with all the ligand poses. The magnificent toGroup script: http://www.pymolwiki.org/index.php/ToGroup allows me to easily create a single entry for each pose inside pymol, making the saving of an individual