LICENSE.txt
MANIFEST.in
README.rst
setup.cfg
setup.py
doc/Makefile
doc/conf.py
doc/index.rst
doc/_build/html/_images/mfi_fragment_small.png
doc/_build/html/_static/comment-bright.png
doc/_build/html/_static/comment-close.png
doc/_build/html/_static/comment.png
doc/_build/html/_static/down-pressed.png
doc/_build/html/_static/down.png
doc/_build/html/_static/file.png
doc/_build/html/_static/minus.png
doc/_build/html/_static/plus.png
doc/_build/html/_static/up-pressed.png
doc/_build/html/_static/up.png
doc/development/authors.rst
doc/development/development.rst
doc/development/releases.rst
doc/reference/algo.rst
doc/reference/basic.rst
doc/reference/const.rst
doc/reference/data.rst
doc/reference/internals.rst
doc/reference/io.rst
doc/tutorial/applications.rst
doc/tutorial/cite.rst
doc/tutorial/examples.rst
doc/tutorial/graph.rst
doc/tutorial/install.rst
doc/tutorial/internal_coordinates.rst
doc/tutorial/mfi_fragment_small.png
doc/tutorial/molecule.rst
doc/tutorial/patterns.rst
doc/tutorial/units.rst
molmod/__init__.py
molmod/binning.py
molmod/bonds.py
molmod/clusters.py
molmod/common.c
molmod/common.h
molmod/constants.py
molmod/ext.pyx
molmod/ff.c
molmod/ff.h
molmod/ff.pxd
molmod/graphs.c
molmod/graphs.h
molmod/graphs.pxd
molmod/graphs.py
molmod/ic.py
molmod/isotopes.py
molmod/log.py
molmod/minimizer.py
molmod/molecular_graphs.py
molmod/molecules.c
molmod/molecules.h
molmod/molecules.pxd
molmod/molecules.py
molmod/pairff.py
molmod/periodic.py
molmod/quaternions.py
molmod/randomize.py
molmod/similarity.c
molmod/similarity.h
molmod/similarity.pxd
molmod/similarity.py
molmod/symmetry.py
molmod/toyff.py
molmod/transformations.py
molmod/unit_cells.c
molmod/unit_cells.h
molmod/unit_cells.pxd
molmod/unit_cells.py
molmod/units.py
molmod/utils.py
molmod/vectors.py
molmod/version.py
molmod/zmatrix.py
molmod.egg-info/PKG-INFO
molmod.egg-info/SOURCES.txt
molmod.egg-info/dependency_links.txt
molmod.egg-info/requires.txt
molmod.egg-info/top_level.txt
molmod/data/bonds.csv
molmod/data/bonds.ods
molmod/data/mass.mas03
molmod/data/nubtab03.asc
molmod/data/periodic.csv
molmod/data/periodic.ods
molmod/data/toyff_angles.txt
molmod/data/test/1LJL_Cys10.cml
molmod/data/test/1TOH.b3lyp.fchk
molmod/data/test/1TOH.b3lyp.trim.fchk
molmod/data/test/5ringOH.xyz
molmod/data/test/CID_22898828.sdf
molmod/data/test/PCGamess_PUNCH
molmod/data/test/SID_31646545.sdf
molmod/data/test/SID_31646548.sdf
molmod/data/test/SID_40363570.sdf
molmod/data/test/SID_40363571.sdf
molmod/data/test/SID_41893278.sdf
molmod/data/test/SID_41893280.sdf
molmod/data/test/SID_54258192.sdf
molmod/data/test/SID_55127927.sdf
molmod/data/test/SID_55488598.sdf
molmod/data/test/SID_56274343.sdf
molmod/data/test/TRAJECTORY_H2_CPMD
molmod/data/test/alanine.cube
molmod/data/test/argon.xyz
molmod/data/test/bartek.atrj
molmod/data/test/benzene.xyz
molmod/data/test/butane.xyz
molmod/data/test/caplayer.cml
molmod/data/test/crystal_api.out
molmod/data/test/cyclopentane.xyz
molmod/data/test/dinitrogen.xyz
molmod/data/test/dlpoly_HISTORY
molmod/data/test/dlpoly_HISTORY_an2
molmod/data/test/dlpoly_OUTPUT
molmod/data/test/dopamine.xyz
molmod/data/test/ethane.xyz
molmod/data/test/ethene.xyz
molmod/data/test/ethene_ethyl_trans.xyz
molmod/data/test/example.sdf
molmod/data/test/formol.xyz
molmod/data/test/funny.xyz
molmod/data/test/h3zrosihohosioh3.xyz
molmod/data/test/il2.pdb
molmod/data/test/lammps_dump.txt
molmod/data/test/lau.xyz
molmod/data/test/octane.xyz
molmod/data/test/oh3siozroh3.xyz
molmod/data/test/opt_5ring10T.xyz
molmod/data/test/opt_5ring12T.xyz
molmod/data/test/opt_6_6ring.xyz
molmod/data/test/opt_6ring.xyz
molmod/data/test/osih2osihosih2osih2ozrh2oh.xyz
molmod/data/test/pentapeptide.psf
molmod/data/test/precursor.xyz
molmod/data/test/probes.xyz
molmod/data/test/tea.xyz
molmod/data/test/tetra.xyz
molmod/data/test/thf.psf
molmod/data/test/thf.xyz
molmod/data/test/thf_64.cell
molmod/data/test/thf_single.xyz
molmod/data/test/tpa.xyz
molmod/data/test/water.xyz
molmod/data/test/water2.gro
molmod/data/test/water_md.inp
molmod/data/test/zr4o8-3.xyz
molmod/examples/000_units/a_reaction.py
molmod/examples/000_units/b_chbond.py
molmod/examples/000_units/c_h2rot.py
molmod/examples/001_molecules/a_convert.py
molmod/examples/001_molecules/b_com.py
molmod/examples/001_molecules/c_carbon.py
molmod/examples/001_molecules/d_size.py
molmod/examples/001_molecules/e_shape.py
molmod/examples/001_molecules/ibuprofen.sdf
molmod/examples/002_graphs/a_graphs.py
molmod/examples/002_graphs/b_neighbors.py
molmod/examples/002_graphs/c_distances.py
molmod/examples/002_graphs/caffeine.xyz
molmod/examples/002_graphs/d_symmetries.py
molmod/examples/002_graphs/ethanol.xyz
molmod/examples/003_internal_coordinates/a_bond_length.py
molmod/examples/003_internal_coordinates/b_bending_angles.py
molmod/examples/003_internal_coordinates/c_ff_hessian.py
molmod/examples/003_internal_coordinates/d_dft_hessian.py
molmod/examples/003_internal_coordinates/dopamine.fchk
molmod/examples/003_internal_coordinates/dopamine.xyz
molmod/examples/003_internal_coordinates/propane.xyz
molmod/examples/004_patterns/a_propane_types.py
molmod/examples/004_patterns/b_dopamine_types.py
molmod/examples/004_patterns/dopamine.xyz
molmod/examples/004_patterns/mfi_fragment.xyz
molmod/examples/004_patterns/propane.xyz
molmod/io/__init__.py
molmod/io/atrj.py
molmod/io/chk.py
molmod/io/cml.py
molmod/io/common.py
molmod/io/cp2k.py
molmod/io/cpmd.py
molmod/io/crystal.py
molmod/io/cube.py
molmod/io/dlpoly.py
molmod/io/fchk.py
molmod/io/gamess.py
molmod/io/gromacs.py
molmod/io/lammps.py
molmod/io/number_state.py
molmod/io/pdb.py
molmod/io/psf.py
molmod/io/sdf.py
molmod/io/xyz.py
molmod/io/test/__init__.py
molmod/io/test/test_atrj.py
molmod/io/test/test_chk.py
molmod/io/test/test_cml.py
molmod/io/test/test_cp2k.py
molmod/io/test/test_cpmd.py
molmod/io/test/test_crystal.py
molmod/io/test/test_cube.py
molmod/io/test/test_dlpoly.py
molmod/io/test/test_fchk.py
molmod/io/test/test_gamess.py
molmod/io/test/test_gromacs.py
molmod/io/test/test_lammps.py
molmod/io/test/test_number_state.py
molmod/io/test/test_pdb.py
molmod/io/test/test_psf.py
molmod/io/test/test_sdf.py
molmod/io/test/test_xyz.py
molmod/test/__init__.py
molmod/test/common.py
molmod/test/test_binning.py
molmod/test/test_clusters.py
molmod/test/test_data.py
molmod/test/test_examples.py
molmod/test/test_graphs.py
molmod/test/test_ic.py
molmod/test/test_log.py
molmod/test/test_minimizer.py
molmod/test/test_molecular_graphs.py
molmod/test/test_molecules.py
molmod/test/test_pairff.py
molmod/test/test_quaternions.py
molmod/test/test_randomize.py
molmod/test/test_similarity.py
molmod/test/test_symmetry.py
molmod/test/test_toyff.py
molmod/test/test_transformations.py
molmod/test/test_unit_cells.py
molmod/test/test_units.py
molmod/test/test_utils.py
molmod/test/test_vectors.py
molmod/test/test_zmatrix.py