Paket: python3-mdanalysis (2.9.0-12)

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Homepage [www.mdanalysis.org]

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.

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dep: libc6 (>= 2.17)

GNU C Library: Shared libraries
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
dep: libgcc-s1 (>= 3.0)

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 (<< 3.14)

dep: python3 (>= 3.13~)
dep: python3-biopython (>= 1.80)

Python3 library for bioinformatics
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

virtuelles Paket, bereitgestellt durch python3-numpy

oder python3-numpy-abi9

Paket nicht verfügbar
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)

python3-mdanalysis herunterladen

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