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== PyMol Wiki Home ==
__NOTOC__
You have reached the (new) home of the PyMolWiki, a user-driven web-oriented CMS.
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|+ style="font-size:210%; font-weight: bold; color:#000000; text-align:center; padding: 5px; margin-bottom: 4px;" | Welcome to the PyMOL Wiki!
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| The community-run support site for the [http://pymol.org PyMOL] molecular viewer.
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== [[Initial Wiki Layout Suggestion]] == (Warren Delano)
{| align="center" width="45%" style="background: #FFFFFF; margin-bottom: 4em; border-bottom: 1px solid #AFB29E; border-left: 1px solid #AFB29E; border-right: 1px solid #AFB29E;"
* [[Mouse Controls]]
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| style="font-size: 1.1em; font-weight: normal; color #48A2B4; padding: 0.5em 1em 0.5em 3em;"|'''[[:Category:Tutorials|Tutorials]]''' || '''[[TOPTOC|Table of Contents]]''' || '''[[:Category:Commands|Commands]]'''
* [[Ray-tracing]]
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* [[Movies and Animations]]
| style="font-size: 1.1em; font-weight: normal; color #48A2B4; padding: 0.5em 1em 0.5em 3em;"|'''[[:Category:Script_Library|Script Library]]''' || '''[[:Category:Plugins|Plugins]]''' || '''[[:Category:FAQ|FAQ]]'''
* [[Cartoon Representations]]
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* [[Settings Reference (all settings and what they do)]]
| style="font-size: 1.1em; font-weight: normal; color #48A2B4; padding: 0.5em 1em 0.5em 3em;"|'''[[Gallery]]''' | '''[[Covers]]'''
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||'''[[CheatSheet|PyMOL Cheat Sheet]]''' (''[[Media:PymolRef.pdf|PDF]]'')
** [[Hardware Options]]
||'''[[PyMOL_mailing_list|Getting Help]]'''
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* [[Crystallography Aplications]]
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== [[User Additions]] ==
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* [[Installation]] ([[User:Tree|Tree]])
| style="vertical-align: top; width: 40%" |
** [[Hardware Requirements]]
{| class="jtable" style="float: left; width: 90%;"
** [[Software Requirements]]
|+ style="font-size: 1.4em; font-weight: bold; text-align:left; border-bottom: 2px solid #6678b1;" | News & Updates
** [[OS Dependent]]
|-
*** [Linux]
! Official Release
*** [MAC]
| [https://pymol.org PyMOL v3.0 has been released] on March 12, 2024.
*** [Windows]
|-
*** [[Script Library]]
! New Plugin
----
| [[CavitOmiX|CavitOmiX]] calculate [https://innophore.com Catalophore™ cavities], predict protein structures with [https://www.nvidia.com/en-us/gpu-cloud/bionemo OpenFold by NVIDIA-BioNeMo], [https://ai.facebook.com/blog/protein-folding-esmfold-metagenomics/ ESMFold] and retrieve [https://www.deepmind.com/research/highlighted-research/alphafold Alphafold] models
* [[NMR Applicaitons]] (Doug Kojetin)
|-
* [[Plugins/Modules]] (Doug Kojetin)
! Official Release
** [[APBS Plugin]]
| [https://pymol.org PyMOL v2.5 has been released] on May 10, 2021.
----
|-
* [[Plugins]] (Michael George Werner)
! Python 3
** [[List of Plugins]]
| New [[2to3|Python 3 compatibility guide]] for scripts and plugins
** [[Tutorial on writing plugins]]
|-
** [[Others]]
! POSF
----
| [https://pymol.org/fellowship New PyMOL fellowship announced for 2022-2023]
* [[Structure Alignment]] (Nat Echols)
|-
** [[Structure Alignment Editor]]
! Tutorial
* [[3rd Party Applications]]
| [[Plugins Tutorial]] updated for PyQt5
** [[Movies]]
|-
** [[Codecs]]
! New Plugin
| [[PICv|PICv]] is a new plugin for clustering protein-protein interactions and visualization with available data from PDBe
|-
! Selection keywords
| New [[Selection Algebra|polymer.protein and polymer.nucleic]] selection keywords. Thanks everyone who participated in the [https://goo.gl/forms/r0Ck03VTytZQxN4A2 poll]!
|-
! Plugin Update
| [[MOLE 2.0: advanced approach for analysis of biomacromolecular channels|MOLE 2.5]] is an updated version of channel analysis software in PyMOL
|-
! New Script
| [[dssr_block]] is a wrapper for DSSR (3dna) and creates block-shaped nucleic acid cartoons
|-
! Older News
| See [[Older_News|Older News]].
|}
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{| class="jtable" style="float: right; width: 90%"
|+ style="font-size: 1.4em; font-weight: bold; text-align:left; border-bottom: 2px solid #6678b1;" |Did you know...
|-
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02:06, 16 Feb 2005 (CST)
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Latest revision as of 11:54, 12 March 2024

hosted by SBGridlogo2.jpg
Welcome to the PyMOL Wiki!
The community-run support site for the PyMOL molecular viewer.
To request a new account, email SBGrid at: accounts (@) sbgrid dot org
Quick Links
Tutorials Table of Contents Commands
Script Library Plugins FAQ
Gallery | Covers PyMOL Cheat Sheet (PDF) Getting Help
News & Updates
Official Release PyMOL v3.0 has been released on March 12, 2024.
New Plugin CavitOmiX calculate Catalophore™ cavities, predict protein structures with OpenFold by NVIDIA-BioNeMo, ESMFold and retrieve Alphafold models
Official Release PyMOL v2.5 has been released on May 10, 2021.
Python 3 New Python 3 compatibility guide for scripts and plugins
POSF New PyMOL fellowship announced for 2022-2023
Tutorial Plugins Tutorial updated for PyQt5
New Plugin PICv is a new plugin for clustering protein-protein interactions and visualization with available data from PDBe
Selection keywords New polymer.protein and polymer.nucleic selection keywords. Thanks everyone who participated in the poll!
Plugin Update MOLE 2.5 is an updated version of channel analysis software in PyMOL
New Script dssr_block is a wrapper for DSSR (3dna) and creates block-shaped nucleic acid cartoons
Older News See Older News.
Did you know...

FilterByMol

== Overview ==

This script filters through all the PDBs in the parent dir (you can easily the the directory it scans). For each molecule, it saves just the ligands/heteroatoms (excluding the waters). This gives you a simple way to filter through a database of proteins looking only at their ligands.

This script, as noted below, works on the objects at the level of a molecule. While we can iterate over atom number (ID), residue number (resi), etc we do not have any such "MOLID". So, we provide this simple workaround. You might need this file because if you have a residue (like #111 from 3BEP) that consists of a molecule and an atom then there's no other way to save the separate pieces (of molecule/atom) into two (or more files). As you can see in the following listing, if we iterate over the hetero atoms (and not waters) in 3BEP we get, <source lang="python"> PyMOL>iterate bymol het, print resi, resn, ID, chain, segi, alt 111 5CY 6473 C 111 5CY 6474 C 111 5CY 6476 C 111 5CY 6477 C 111 5CY 6478 C 111 5CY ..→

A Random PyMOL-generated Cover. See Covers.


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