Re: [PyMOL] Visualisation of protein-ligand interactions in pymol

2012-06-27 Thread James Starlight
Dear Christian, thank you for infromation- I'll examine this software. In particular I'm looking for possible modules for pymol because as I've found previously it's a good visualisation of the surfaces wich have been already included in PyMol. 2012/6/28 Christian Roth > > > By the way, there

Re: [PyMOL] Visualisation of protein-ligand interactions in pymol

2012-06-27 Thread Christian Roth
Dear James. I found the hollow script and/or Castp quite useful for this. There exist also a program called surfplot, from Roman Laskowski again. It is integrated in the pdbsum interface and creates ther surfaces. You may look there for examples. Another possibility is Voidoo from Uppsala. By

Re: [PyMOL] Visualisation of protein-ligand interactions in pymol

2012-06-27 Thread James Starlight
I've obtained accademical licence on LigProt and I found that this softwatre is most handfull in the 2d analysis of protein-ligand interactions. Is it possible to integrate it into pymol what have been done in case of Pose view ? ) By the way does anybody know any another intresting software or p

Re: [PyMOL] Verify PDB format

2012-06-27 Thread Jason Vertrees
Martin, Are you looking for a structure validator or a PDB file format validator? Cheers, -- Jason On Wed, Jun 27, 2012 at 6:00 AM, Martin Hediger wrote: > Dear PyMOL users > Does anybody know a script to verify that a file contains valid a valid > PDB formatted structure? > The file extension

Re: [PyMOL] Verify PDB format

2012-06-27 Thread Joel Tyndall
Hi Martin, I might be missing something but a little more information might help as to what you want to do. agreed, a file extension can be changed to anything but viewing the text file should tell you the type (of coordinate file). If you are doing this in batch mode then I guess a script woul

[PyMOL] O1P versus OP1

2012-06-27 Thread Pascal Auffinger
Hi, What is the current status of Pymol with respect to O1P or OP1 atom labels in nucleic acid ? The current PDB convention is OP1 and OP2. Is there an option in pymol to save the coordinates with this convention ? Thanks, Pascal - Pascal Auffinger IBMC/CNRS 15 rue René Descartes 67084 Str

[PyMOL] Verify PDB format

2012-06-27 Thread Martin Hediger
Dear PyMOL users Does anybody know a script to verify that a file contains valid a valid PDB formatted structure? The file extension alone obviously does not provide sufficient validation. Thanks for any feedback. Martin ---