Balík: python3-pdb2pqr (3.6.1+dfsg-1)

Odkazy pre python3-pdb2pqr

Sledovanie záplat eLxr

Stiahnuť zdrojový balík pdb2pqr:

Správcovia:

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

odporúča

navrhuje

vylepšuje

dep: python3

interactive high-level object-oriented language (default python3 version)
dep: python3-docutils

text processing system for reStructuredText (implemented in Python 3)
dep: python3-numpy

Python library for numerical computations (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

elegant and simple HTTP library for Python3, built for human beings

Stiahnuť python3-pdb2pqr

Stiahnuť pre všetky dostupné architektúry
Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
all	132.6 kB	1,142.0 kB	[zoznam súborov]