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A Scipion plugin to manipulate atomic structure files (PDB/MMCIF)

Project description

Atom_struct_utils scipion plugin

Utilities for handling PDB/mmcif atomic structure files:

Current plugin protocols:

  • operate (option extract): extract a chain from an atom structure (pdb/cif file).
  • operate (option add): perform union of several atomic structures.
  • convert_sym: takes an atomStruct in any icosahedric symemtry and rotates it to another.

Install this plugin

READ The “Binary file” section before installing this package

You will need to use 3.0.0 version of Scipion to run these protocols.

  • Stable version
scipion installp -p scipion-em-atom_struct_utils

OR

  • through the plugin manager GUI by launching Scipion and following Configuration >> Plugins
  • Developer’s version
  1. Download repository:
git clone https://github.com/scipion-em/scipion-em-atom_struct_utils.git
  1. Install:
scipion installp -p path_to_scipion-em-atom_struct_utils --devel
  • Binary files

Atom_struct_utils plugin is a pure Python module but uses the program “maxit” for conversion of pdb/cif files with atomic coordinates. If not available maxit will be instaled. Prerequisites for maxit are bison, flex, csh and tcsh

sudo apt install bison  (command valid for ubuntu/debian and similar OS)
sudo apt install felx   (command valid for ubuntu/debian and similar OS)
sudo apt install csh   (command valid for ubuntu/debian and similar OS)
  • Tests
To check the installation, simply run the following Scipion test:
  • scipion test –grep TestOperate –run
  • scipion test –grep TestConvertSymmetry –run

Buildbot status

Status devel version:

http://scipion-test.cnb.csic.es:9980/badges/atomstructutils_devel.svg

Status production version:

http://scipion-test.cnb.csic.es:9980/badges/atomstructutils_prod.svg

Project details


Download files

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Files for scipion-em-atomstructutils, version 3.0.3
Filename, size File type Python version Upload date Hashes
Filename, size scipion_em_atomstructutils-3.0.3-py3-none-any.whl (31.3 kB) File type Wheel Python version py3 Upload date Hashes View
Filename, size scipion-em-atomstructutils-3.0.3.tar.gz (23.6 kB) File type Source Python version None Upload date Hashes View

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