eLxr packages [ bianca ]
[ 源代码： mdtraj ]
软件包：python3-mdtraj（1.10.3-2 以及其他的）
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.
其他与 python3-mdtraj 有关的软件包
|
|
|
|
-
- dep: libc6 (>= 2.38)
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实： libc6-udeb
-
- dep: libgcc-s1 (>= 3.0)
- GCC support library
-
- dep: libgomp1 (>= 4.9)
- GCC OpenMP (GOMP) support library
-
- dep: libstdc++6 (>= 13.1)
- 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-netcdf4
- Python 3 interface to the netCDF4 (network Common Data Form) library
-
- dep: python3-networkx
- tool to create, manipulate and study complex networks (Python3)
-
- 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-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
-
- rec: python3-gsd
- native file format for HOOMD-blue (Python 3 module)
-
- sug: python-mdtraj-doc
- Read, write and analyze MD trajectories in Python (documentation)