软件包：python3-mdanalysis（2.9.0-13~exp2） [debports]
试制（Experimental）软件包
警告：这个软件包来自于 experimental 发行版。这表示它很有可能表现出不稳定或者出现 bug ，甚至是导致资料损失。请务必在使用之前查阅 changelog 以及其他潜在的文档。
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 (>= 2.34)
- 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-s2 (>= 4.2.1)
- GCC 支持库
-
- 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 (<< 3.14)
- dep: python3 (>= 3.13~)
-
- dep: python3-duecredit
- Publications (and donations) tracer
-
- dep: python3-filelock
- platform independent file locking module
-
- dep: python3-griddataformats
- Handling volumetric data in Python
-
- dep: python3-joblib
- tools to provide lightweight pipelining in Python
-
- dep: python3-matplotlib
- Python based plotting system in a style similar to Matlab
-
- dep: python3-mda-xdrlib
- Stand-alone XDRLIB module (from cpython 3.10.8)
-
- dep: python3-mmtf
- binary encoding of biological structures (Python 3)
-
- dep: python3-numpy
- Python library for numerical computations (Python 3)
-
- dep: python3-numpy2-abi0
- 本虚包由这些包填实： python3-numpy
- 或者 python3-numpy-abi9
- 软件包暂时不可用
-
- dep: python3-packaging
- core utilities for python3 packages
-
- dep: python3-scipy
- scientific tools for Python 3
-
- dep: python3-threadpoolctl
- Python helpers for common threading libraries (BLAS, OpenMP)
-
- dep: python3-tqdm
- 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)