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Source: mdtraj
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Drew Parsons <dparsons@debian.org>
Section: python
Priority: optional
Build-Depends: debhelper-compat (= 13),
dh-sequence-python3,
dh-sequence-numpy3,
pybuild-plugin-pyproject,
cython3,
python3-setuptools,
python3-all-dev,
python3-gsd,
python3-numpy (>= 2.0.0~),
python3-scipy,
python3-nbsphinx,
python3-netcdf4,
python3-networkx,
python3-packaging <!nocheck>,
python3-pandas,
python3-pyparsing,
python3-pytest <!nocheck>,
python3-pytest-rerunfailures <!nocheck>,
python3-sphinx,
python3-tables,
python3-versioneer,
libjs-mathjax
Build-Depends-Indep: pandoc,
python3-msmb-theme,
python3-ipykernel,
python3-jupyter-client,
python3-matplotlib,
python3-nbconvert,
python3-nbformat,
python3-numpydoc,
python3-sklearn
Standards-Version: 4.7.3
Vcs-Browser: https://salsa.debian.org/debichem-team/mdtraj
Vcs-Git: https://salsa.debian.org/debichem-team/mdtraj.git
Homepage: https://mdtraj.org/
Rules-Requires-Root: no
Package: python3-mdtraj
Architecture: any-amd64 arm64 i386
Depends: ${python3:Depends},
${shlibs:Depends},
${misc:Depends},
python3-networkx,
python3-pandas,
python3-tables
Recommends: python3-gsd, python3-netcdf4
Suggests: python-mdtraj-doc
Description: 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.
Package: python-mdtraj-doc
Architecture: all
Multi-Arch: foreign
Section: doc
Depends: libjs-mathjax,
${sphinxdoc:Depends},
${misc:Depends}
Description: Read, write and analyze MD trajectories in Python (documentation)
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.
.
This is the documentation package for mdtraj.
|
