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News & Updates
Plugin Update MOLE 2.5 is an updated version of channel analysis software in PyMOL
Official Release PyMOL v1.8.6 has been released on March 9, 2017.
Official Release PyMOL v1.8.4 has been released on October 4, 2016.
New Script dssr_block is a wrapper for DSSR (3dna) and creates block-shaped nucleic acid cartoons
New Plugin LiSiCA is a new plugin for 2D and 3D ligand based virtual screening using a fast maximum clique algorithm.
Official Release PyMOL v1.8.0 has been released on Nov 18, 2015.
PyMOL Open-Source Fellowship Schrödinger is now accepting applications for the PyMOL Open-Source Fellowship program! Details on http://pymol.org/fellowship
Official Release PyMOL, AxPyMOL, and JyMOL v1.7.6 have all been released on May 4, 2015.
New Plugin PyANM is a new plugin for easier Anisotropic Network Model (ANM) building and visualising in PyMOL.
New Plugin Bondpack is a collection of PyMOL plugins for easy visualization of atomic bonds.
New Plugin MOLE 2.0 is a new plugin for rapid analysis of biomacromolecular channels in PyMOL.
3D using Geforce PyMOL can now be visualized in 3D using Nvidia GeForce video cards (series 400+) with 120Hz monitors and Nvidia 3D Vision, this was previously only possible with Quadro video cards.
Older News See Older News.
Did you know...

MakeVinaCommand

= Overview =

Vina is a new, very fast, molecular docking program, written by Oleg Trott. In order to run Vina, you should have MGLTools1.5.4 installed (you need prepare_receptor4.py and prepare_ligand4.py). But, you don't need MGLTools for this script to run.

To run Vina it needs to know the center of the protein and also its extents (size in XYZ directions). We can easily do this with PyMOL.

Requirements:

  • COM -- simple script to get the center of mass of a selection

Todo:

  • Commandline options
  • Robustness to vagaries of input
  • Usage & Help

Usage

pymol -cq ./makeVinaCommandFromProtein.py proteinFile ligandFile

For high-throughput screening, where we compare each ligand to each protein, I typically wrap the script in a for-loop like:

# foreach protein in my proteins directory
for protein in proteinsDir/*; do

  # foreach ligand in my ligands directory
  for ligand in ligandsDir/*; do;

    # make a  [[MakeVinaCommand|..→]]
A Random PyMOL-generated Cover. See Covers.