[ 原始碼： mdtraj ]
套件：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.
其他與 python3-mdtraj 有關的套件
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- dep: libc6 (>= 2.33)
- GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6-udeb
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- dep: libgcc-s1 (>= 3.0) [除 i386]
- GCC 支援函式庫
- dep: libgcc-s1 (>= 7) [i386]
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- dep: libgomp1 (>= 4.9)
- GCC OpenMP (GOMP) support library
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- dep: libstdc++6 (>= 11)
- GNU Standard C++ Library v3
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.12)
- dep: python3 (>= 3.11~)
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- dep: python3-astunparse
- AST unparser for Python
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- dep: python3-distutils
- distutils package for Python 3.x
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- dep: python3-networkx
- tool to create, manipulate and study complex networks (Python3)
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- dep: python3-numpy (>= 1:1.22.0)
- Fast array facility to the Python 3 language
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- dep: python3-numpy-abi9
- 本虛擬套件由這些套件填實： python3-numpy
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- dep: python3-pandas
- data structures for "relational" or "labeled" data
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- dep: python3-pyparsing
- alternative to creating and executing simple grammars - Python 3.x
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- dep: python3-scipy
- scientific tools for Python 3
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- dep: python3-tables
- hierarchical database for Python3 based on HDF5
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- dep: zlib1g (>= 1:1.2.0)
- 壓縮函式庫 - 跑程式時用(runtime)
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- sug: python-mdtraj-doc
- Read, write and analyze MD trajectories in Python (documentation)