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Пакет: python3-mdtraj (1.9.7-3)

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.

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  • dep: libgomp1 (>= 4.9)
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  • dep: libstdc++6 (>= 11)
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  • dep: python3-numpy (>= 1:1.20.0)
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  • dep: python3-tables
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  • dep: zlib1g (>= 1:1.2.0)
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  • sug: python-mdtraj-doc
    Read, write and analyze MD trajectories in Python (documentation)

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