Balík: python3-pdb2pqr (3.6.1+dfsg-1)

Odkazy pre python3-pdb2pqr

Zdroje Trisquel:

Stiahnuť zdrojový balík pdb2pqr:

Správca:

Debian Med Packaging Team (Konferencia)

Original Maintainers:

Debian Med Packaging Team (Konferencia)
Steffen Moeller
Manuel Prinz
Andreas Tille

Externé zdroje:

Domovská stránka [www.poissonboltzmann.org]

Podobné balíky:

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

Ostatné balíky súvisiace s balíkom python3-pdb2pqr

závisí

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navrhuje

dep: python3

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dep: python3-docutils

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dep: python3-numpy

Fast array facility to the Python language (Python 3)
dep: python3-pdbx

utilities for PDBx/mmCIF storage model (Python 3)
dep: python3-propka

heuristic pKa calculations with ligands (Python 3)
dep: python3-requests

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