Skip to content
Sections
>> Trisquel >> Пакети >> aramo >> python >> python3-mdtraj
[  aramo  ]
[ Източник: mdtraj  ]

Пакет: python3-mdtraj (1.9.7-3)

Read, write and analyze MD trajectories in Python

Read, write and analyze MD trajectories with only a few lines of Python code.

MDTraj is a python library that allows users to manipulate molecular dynamics (MD) trajectories. Features include: 

 * Wide MD format support, including pdb, xtc, trr, dcd, binpos,
 netcdf, mdcrd, prmtop, and more.
 * Extremely fast RMSD calculations (4x the speed of the original
 Theobald QCP).
 * Extensive analysis functions including those that compute bonds,
 angles, dihedrals, hydrogen bonds, secondary structure, and NMR
 observables.
 * Lightweight, Pythonic API.

MDTraj includes a command-line application, mdconvert-mdtraj, for converting trajectories between formats.

This package installs the library for Python 3, together with the command line utilities mdconvert-mdtraj and mdinspect.

Други пакети, свързани с python3-mdtraj

  • зависимости
  • препоръчани
  • предложени
  • dep: libc6 (>= 2.33)
    GNU C Library: Shared libraries
    също и виртуален пакет, предлаган от libc6-udeb
  • dep: libgcc-s1 (>= 3.3.1)
    GCC support library
  • dep: libgomp1 (>= 4.9)
    GCC OpenMP (GOMP) support library
  • 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-astunparse
    AST unparser for Python
  • dep: python3-distutils
    distutils package for Python 3.x
  • dep: python3-networkx
    tool to create, manipulate and study complex networks (Python3)
  • dep: python3-numpy (>= 1:1.20.0)
    Fast array facility to the Python 3 language
  • dep: python3-numpy-abi9
    виртуален пакет, предлаган от python3-numpy
  • dep: python3-pandas
    data structures for "relational" or "labeled" data
  • dep: python3-pyparsing
    alternative to creating and executing simple grammars - Python 3.x
  • dep: python3-scipy
    scientific tools for Python 3
  • dep: python3-tables
    hierarchical database for Python3 based on HDF5
  • dep: zlib1g (>= 1:1.2.0)
    compression library - runtime
  • sug: python-mdtraj-doc
    Read, write and analyze MD trajectories in Python (documentation)

Изтегляне на python3-mdtraj

Изтегляне за всички налични архитектури
Архитектура Големина на пакета Големина след инсталиране Файлове
amd64 1 108,7 кБ4497 кБ [списък на файловете]
arm64 1 100,7 кБ4073 кБ [списък на файловете]