软件包：python3-mdanalysis（2.4.2+dfsg1-1 以及其他的）

[ 源代码： mdanalysis  ]

analyse molecular dynamics files and trajectories

MDAnalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale, spanning use cases from interactions of drugs with proteins to novel materials. It is widely used in the scientific community and is written by scientists for scientists.

MDAnalysis allows one to read particle-based trajectories (including individual coordinate frames such as biomolecules in the PDB format) and access the atomic coordinates through NumPy arrays. This provides a flexible and relatively fast framework for complex analysis tasks. In addition, powerful atom selection commands are implemented. Trajectories can also be manipulated (for instance, fit to a reference structure) and written out.

It works with a wide range of popular simulation packages including Gromacs, Amber, NAMD, CHARMM, DL_Poly, HooMD, LAMMPS and many others — see the lists of supported trajectory formats and topology formats. MDAnalysis also includes widely used analysis algorithms in the MDAnalysis.analysis module.

The MDAnalysis project uses an open governance model and is fiscally sponsored by NumFOCUS.

This package installs the library for Python 3.

其他与 python3-mdanalysis 有关的软件包

• dep: libc6 (>= 2.4)

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6-udeb

• dep: libgcc-s1 (>= 3.0)

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• dep: libgomp1 (>= 4.9)

  GCC OpenMP（GOMP）支持库

• dep: libstdc++6 (>= 11)

  GNU 标准 C++ 库，第3版

• dep: python3

  交互式高级面向对象语言（默认 python3 版本）

  dep: python3 (<< 3.12)

  dep: python3 (>= 3.11~)

• dep: python3-biopython (>= 1.80)

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• dep: python3-duecredit

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• dep: python3-fasteners

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• dep: python3-griddataformats (>= 0.4.0)

  Handling volumetric data in Python

• dep: python3-gsd (>= 1.9.3~)

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• dep: python3-joblib (>= 0.12)

  tools to provide lightweight pipelining in Python

• dep: python3-matplotlib (>= 1.5.1)

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• dep: python3-mmtf (>= 1.0.0)

  binary encoding of biological structures (Python 3)

• dep: python3-networkx (>= 2.0)

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• dep: python3-numpy (>= 1:1.22.0)

  Fast array facility to the Python 3 language

• dep: python3-numpy-abi9

  本虚包由这些包填实： python3-numpy

• dep: python3-packaging

  core utilities for python3 packages

• dep: python3-scipy (>= 1.5.0)

  scientific tools for Python 3

• dep: python3-threadpoolctl

  Python helpers for common threading libraries (BLAS, OpenMP)

• dep: python3-tqdm (>= 4.43.0)

  fast, extensible progress bar for Python 3 and CLI tool

• rec: python3-sklearn

  Python modules for machine learning and data mining - Python 3

• sug: python-mdanalysis-doc

  analyse molecular dynamics files and trajectories ( documentation)

下载 python3-mdanalysis

下载可用于所有硬件架构的

硬件架构	版本	软件包大小	安装后大小	文件
i386	2.4.2+dfsg1-1+b1	1,564.5 kB	16,880.0 kB	[文件列表]