Source: mdtraj
Section: python
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Drew Parsons <dparsons@debian.org>
Build-Depends: debhelper-compat (= 13),
 dh-python,
 cython3 (>= 0.29~),
 python3-setuptools,
 python3-all-dev,
 python3-numpy (>=1.6~),
 python3-scipy,
 python3-astor,
 python3-networkx,
 python3-pandas,
 python3-pyparsing,
 python3-sphinx,
 python3-tables,
 libjs-mathjax
Build-Depends-Indep: python3-msmb-theme,
 python3-ipykernel,
 python3-jupyter-client,
 python3-matplotlib,
 python3-nbconvert,
 python3-nbformat,
 python3-numpydoc,
 python3-six,
 python3-sklearn
Standards-Version: 4.5.1
Homepage: http://mdtraj.org/
Vcs-Browser: https://salsa.debian.org/debichem-team/mdtraj
Vcs-Git: https://salsa.debian.org/debichem-team/mdtraj.git

Package: python3-mdtraj
Architecture: any-amd64 arm64 i386
Depends: ${python3:Depends}, ${shlibs:Depends}, ${misc:Depends},
 python3-distutils,
 python3-networkx,
 python3-pandas,
 python3-tables
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
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.