[ 源代码: mdtraj ]
软件包:python3-mdtraj(1.9.7-6)
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 (>= 2.33)
- 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) [除 i386]
- GCC 支持库
- dep: libgcc-s1 (>= 7) [i386]
-
- 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-astunparse
- AST unparser for Python
-
- dep: python3-distutils
- Python 3.x 的 distutils 软件包
-
- dep: python3-networkx
- tool to create, manipulate and study complex networks (Python3)
-
- 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-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)
- 压缩库 - 运行时
-
- sug: python-mdtraj-doc
- Read, write and analyze MD trajectories in Python (documentation)