LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
docs/flowchart.md
docs/index.md
docs/installation.md
docs/api/database.md
docs/api/index.md
docs/api/public.md
docs/api/internal/api_helpers.md
docs/api/internal/database_helpers.md
docs/api/internal/decomposition.md
docs/api/internal/detection.md
docs/api/internal/geometry.md
docs/api/internal/group_construction.md
docs/api/internal/overview.md
docs/api/internal/representation.md
docs/api/internal/utilities.md
docs/img/symmetrize_dark.webp
docs/img/symmetrize_light.webp
docs/stylesheets/extra.css
docs/usage/concepts.md
docs/usage/examples.md
examples/0_using_database.py
examples/1_get_point_group.py
examples/2_get_inequivalent.py
examples/3_symmetrize.py
examples/4_generate_symmetry_candidates.py
examples/MolSymPy.ipynb
molsympy/__init__.py
molsympy/api.py
molsympy.egg-info/PKG-INFO
molsympy.egg-info/SOURCES.txt
molsympy.egg-info/dependency_links.txt
molsympy.egg-info/requires.txt
molsympy.egg-info/top_level.txt
molsympy/collections/MolSymPy_sym.npz
molsympy/collections/MolSymPy_unsym.npz
molsympy/collections/__init__.py
molsympy/core/__init__.py
molsympy/core/atom_mapping.py
molsympy/core/constants.py
molsympy/core/cubic_icosahedral.py
molsympy/core/cyclic_dihedral.py
molsympy/core/group_algebra.py
molsympy/core/mol_ops.py
molsympy/core/mol_orient.py
molsympy/core/numba_utils.py
molsympy/core/pg_decompose.py
molsympy/core/pg_detect.py
molsympy/core/point_group.py
molsympy/core/reflection_detection.py
molsympy/core/rotation_detection.py
molsympy/core/special_geometry.py
molsympy/core/sym_ops.py
molsympy/core/symel.py
molsympy/core/symel_gen.py
molsympy/core/symtext.py
test/__init__.py
test/_helper.py
test/conftest.py
test/test_examples.py
test/test_file_run.py
test/test_find_pg.py
test/test_molecule.py
test/test_new_generator.py
test/test_old_bugs.py
test/test_performance.py
test/LJxyz/LJ039ALL.xyz
test/new_xyz/B12Be.xyz
test/new_xyz/B12Be_check.out
test/new_xyz/Diego.xyz
test/new_xyz/Diego_check.out
test/new_xyz/Malo_CC2Si2.xyz
test/new_xyz/Malo_CC2Si2_check.out
test/new_xyz/_sym_B12Be.xyz
test/new_xyz/_sym_Diego.xyz
test/new_xyz/_sym_Malo_CC2Si2.xyz
test/new_xyz/_sym_ejemplos_simetrias.xyz
test/new_xyz/_sym_error.xyz
test/new_xyz/_sym_minimos.xyz
test/new_xyz/_sym_old_minimos.xyz
test/new_xyz/_sym_overestimation_D_A.xyz
test/new_xyz/_sym_overestimation_D_B.xyz
test/new_xyz/_sym_test.xyz
test/new_xyz/_sym_variate_geom_tol.xyz
test/new_xyz/ejemplos_simetrias.xyz
test/new_xyz/ejemplos_simetrias_check.out
test/new_xyz/error.xyz
test/new_xyz/error_check.out
test/new_xyz/minimos.xyz
test/new_xyz/minimos_check.out
test/new_xyz/overestimation_D_A.xyz
test/new_xyz/overestimation_D_A_check.out
test/new_xyz/overestimation_D_B.xyz
test/new_xyz/overestimation_D_B_check.out
test/new_xyz/test.xyz
test/new_xyz/test_check.out
test/new_xyz/variate_geom_tol.xyz
test/new_xyz/variate_geom_tol_check.out
test/pgs/Cn.py
test/pgs/Cnh.py
test/pgs/Cnv.py
test/pgs/Cubic.py
test/pgs/Dn.py
test/pgs/Dnd.py
test/pgs/Dnh.py
test/pgs/Sn.py
test/sxyz/C1.xyz
test/sxyz/C2.xyz
test/sxyz/C2h.xyz
test/sxyz/C2v.xyz
test/sxyz/C3.xyz
test/sxyz/C3h.xyz
test/sxyz/C3v.xyz
test/sxyz/Ci.xyz
test/sxyz/Cinfv.xyz
test/sxyz/Cs.xyz
test/sxyz/Cs_nonplanar.xyz
test/sxyz/D100h.xyz
test/sxyz/D12h.xyz
test/sxyz/D2.xyz
test/sxyz/D2d.xyz
test/sxyz/D2d_b.xyz
test/sxyz/D3.xyz
test/sxyz/D3h.xyz
test/sxyz/D4d.xyz
test/sxyz/D4h.xyz
test/sxyz/D5h.xyz
test/sxyz/D6h.xyz
test/sxyz/Dinfh.xyz
test/sxyz/S4.xyz
test/sxyz/T.xyz
test/sxyz/Td.xyz
test/sxyz/Th.xyz
test/sxyz/benzene.xyz
test/sxyz/cube.xyz
test/sxyz/cyclopropane.xyz
test/sxyz/dodecahedron.xyz
test/sxyz/ethylene.xyz
test/sxyz/icosahedron.xyz
test/sxyz/line.xyz
test/sxyz/octahedron.xyz
test/sxyz/squareprism.xyz
test/xyz/C1.xyz
test/xyz/C60.xyz
test/xyz/acetic_acid.xyz
test/xyz/ammonia.xyz
test/xyz/benzene.xyz
test/xyz/ethanol.xyz
test/xyz/formaldehyde.xyz
test/xyz/glycine.xyz
test/xyz/methane.xyz
test/xyz/methanol.xyz
test/xyz/nitrogen.xyz
test/xyz/water.xyz