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Paket: pdb2pqr (2.1.1+dfsg-8)

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pdb2pqr

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Original Maintainers:

  • Debian Med Packaging Team (E-postarkiv)
  • Steffen Moeller
  • Manuel Prinz
  • Andreas Tille

Externa resurser:

  • Hemsida [www.poissonboltzmann.org]

Liknande paket:

Preparation of protein structures for electrostatics calculations

PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations. It thus provides a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include: 

 * Adding a limited number of missing heavy atoms to biomolecular structures
 * Determining side-chain pKas
 * Placing missing hydrogens
 * Optimizing the protein for favorable hydrogen bonding
 * Assigning charge and radius parameters from a variety of force fields

This package also includes PropKa, a tool to modify the protonation state of protein structures in the Protein Data Bank (PDB) format to match a given pKa value. It can also be used to refine NMR structures, which often yield inaccurate pKa values for some residues.

Andra paket besläktade med pdb2pqr

  • beror
  • rekommenderar
  • föreslår
  • dep: libc6 (>= 2.29)
    GNU C Library: Shared libraries
    också ett virtuellt paket som tillhandahålls av libc6-udeb
  • dep: libgcc-s1 (>= 3.0) [ej armhf]
    GCC support library
    dep: libgcc-s1 (>= 3.5) [armhf]
  • dep: libstdc++6 (>= 11)
    GNU Standard C++ Library v3
  • dep: python3
    interactive high-level object-oriented language (default python3 version)
    dep: python3 (<< 3.11)
    dep: python3 (>= 3.10~)
  • dep: python3-networkx
    tool to create, manipulate and study complex networks (Python3)
  • dep: python3-numpy
    Fast array facility to the Python 3 language
  • sug: apbs
    Adaptive Poisson Boltzmann Solver
  • enh: autodocktools
    Paketet inte tillgängligt

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Hämtningar för alla tillgängliga arkitekturer
Arkitektur Paketstorlek Installerad storlek Filer
amd64 403,5 kbyte2879 kbyte [filförteckning]
arm64 399,2 kbyte2873 kbyte [filförteckning]
armhf 391,1 kbyte2717 kbyte [filförteckning]
ppc64el 406,4 kbyte3105 kbyte [filförteckning]