LICENSE
MANIFEST.in
README.md
pyproject.toml
src/molcrafts_molpy.egg-info/PKG-INFO
src/molcrafts_molpy.egg-info/SOURCES.txt
src/molcrafts_molpy.egg-info/dependency_links.txt
src/molcrafts_molpy.egg-info/entry_points.txt
src/molcrafts_molpy.egg-info/requires.txt
src/molcrafts_molpy.egg-info/top_level.txt
src/molpy/__init__.py
src/molpy/__main__.py
src/molpy/_frame_meta.py
src/molpy/version.py
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src/molpy/adapter/base.py
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src/molpy/builder/_finalize.py
src/molpy/builder/ambertools.py
src/molpy/builder/crystal.py
src/molpy/builder/symmetry.py
src/molpy/builder/virtualsite.py
src/molpy/builder/assembly/__init__.py
src/molpy/builder/assembly/_assembler.py
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src/molpy/builder/assembly/_library.py
src/molpy/builder/assembly/_placer.py
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src/molpy/builder/assembly/_polymer.py
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src/molpy/builder/nanostructure/carbon_tube.py
src/molpy/builder/polymer/__init__.py
src/molpy/builder/polymer/distributions.py
src/molpy/builder/polymer/sequences.py
src/molpy/builder/polymer/system.py
src/molpy/builder/polymer/ambertools/__init__.py
src/molpy/builder/polymer/ambertools/amber_builder.py
src/molpy/builder/polymer/ambertools/amber_leap.py
src/molpy/builder/polymer/ambertools/amber_utils.py
src/molpy/builder/polymer/ambertools/types.py
src/molpy/cli/__init__.py
src/molpy/cli/_main.py
src/molpy/cli/moltemplate.py
src/molpy/compute/__init__.py
src/molpy/compute/base.py
src/molpy/compute/cluster.py
src/molpy/compute/decomposition.py
src/molpy/compute/density.py
src/molpy/compute/dielectric.py
src/molpy/compute/diffraction.py
src/molpy/compute/distribution.py
src/molpy/compute/environment.py
src/molpy/compute/hbond.py
src/molpy/compute/jacf.py
src/molpy/compute/mcd.py
src/molpy/compute/msd.py
src/molpy/compute/neighborlist.py
src/molpy/compute/onsager.py
src/molpy/compute/order.py
src/molpy/compute/persist.py
src/molpy/compute/pmft.py
src/molpy/compute/pmsd.py
src/molpy/compute/rdf.py
src/molpy/compute/reorientation.py
src/molpy/compute/result.py
src/molpy/compute/shape.py
src/molpy/compute/spatial.py
src/molpy/compute/spectra.py
src/molpy/compute/time_series.py
src/molpy/compute/van_hove.py
src/molpy/compute/voronoi.py
src/molpy/compute/workflow.py
src/molpy/conformer/__init__.py
src/molpy/core/__init__.py
src/molpy/core/atomistic.py
src/molpy/core/box.py
src/molpy/core/cg.py
src/molpy/core/config.py
src/molpy/core/entity.py
src/molpy/core/fields.py
src/molpy/core/forcefield.py
src/molpy/core/logger.py
src/molpy/core/region.py
src/molpy/core/script.py
src/molpy/core/selector.py
src/molpy/core/trajectory.py
src/molpy/core/unit.py
src/molpy/core/ops/__init__.py
src/molpy/core/ops/scale_lj.py
src/molpy/data/__init__.py
src/molpy/data/forcefield/__init__.py
src/molpy/data/forcefield/alpha.ff
src/molpy/data/forcefield/clp.xml
src/molpy/data/forcefield/oplsaa.xml
src/molpy/data/forcefield/tip3p.xml
src/molpy/engine/__init__.py
src/molpy/engine/base.py
src/molpy/engine/cp2k.py
src/molpy/engine/lammps.py
src/molpy/engine/openmm.py
src/molpy/io/__init__.py
src/molpy/io/base.py
src/molpy/io/readers.py
src/molpy/io/utils.py
src/molpy/io/writers.py
src/molpy/io/data/__init__.py
src/molpy/io/data/ac.py
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src/molpy/io/data/lammps_molecule.py
src/molpy/io/data/mol2.py
src/molpy/io/data/pdb.py
src/molpy/io/data/smiles.py
src/molpy/io/data/top.py
src/molpy/io/data/xsf.py
src/molpy/io/data/xyz.py
src/molpy/io/emit/__init__.py
src/molpy/io/emit/gromacs.py
src/molpy/io/emit/lammps.py
src/molpy/io/emit/openmm.py
src/molpy/io/emit/xml.py
src/molpy/io/forcefield/__init__.py
src/molpy/io/forcefield/_rb_opls.py
src/molpy/io/forcefield/amber.py
src/molpy/io/forcefield/base.py
src/molpy/io/forcefield/frcmod.py
src/molpy/io/forcefield/lammps.py
src/molpy/io/forcefield/moltemplate.py
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src/molpy/parser/__init__.py
src/molpy/parser/base.py
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src/molpy/parser/smarts_ir.py
src/molpy/parser/smarts_transformer.py
src/molpy/parser/grammar/smarts.lark
src/molpy/parser/moltemplate/__init__.py
src/molpy/parser/moltemplate/builder.py
src/molpy/parser/moltemplate/ir.py
src/molpy/parser/moltemplate/lt_writer.py
src/molpy/parser/moltemplate/parser.py
src/molpy/parser/moltemplate/py_emitter.py
src/molpy/parser/smiles/__init__.py
src/molpy/parser/smiles/base_transformer.py
src/molpy/parser/smiles/bigsmiles_ir.py
src/molpy/parser/smiles/bigsmiles_parser.py
src/molpy/parser/smiles/cgsmiles_ir.py
src/molpy/parser/smiles/cgsmiles_parser.py
src/molpy/parser/smiles/converter.py
src/molpy/parser/smiles/converter_atomistic.py
src/molpy/parser/smiles/converter_polymer.py
src/molpy/parser/smiles/gbigsmiles_ir.py
src/molpy/parser/smiles/gbigsmiles_parser.py
src/molpy/parser/smiles/ir_ids.py
src/molpy/parser/smiles/smiles_ir.py
src/molpy/parser/smiles/smiles_parser.py
src/molpy/parser/smiles/grammars/base.lark
src/molpy/parser/smiles/grammars/bigsmiles.lark
src/molpy/parser/smiles/grammars/cgsmiles.lark
src/molpy/parser/smiles/grammars/gbigsmiles.lark
src/molpy/parser/smiles/grammars/gbigsmiles_new.lark
src/molpy/parser/smiles/grammars/smiles.lark
src/molpy/potential/__init__.py
src/molpy/potential/angle/__init__.py
src/molpy/potential/bond/__init__.py
src/molpy/potential/dihedral/__init__.py
src/molpy/potential/improper/__init__.py
src/molpy/potential/pair/__init__.py
src/molpy/typifier/__init__.py
src/molpy/typifier/_matching.py
src/molpy/typifier/affected_region.py
src/molpy/typifier/ambertools.py
src/molpy/typifier/base.py
src/molpy/typifier/cache.py
src/molpy/typifier/clp.py
src/molpy/typifier/forcefield.py
src/molpy/typifier/region.py
src/molpy/typifier/scope.py
src/molpy/typifier/smarts.py
src/molpy/wrapper/__init__.py
src/molpy/wrapper/antechamber.py
src/molpy/wrapper/base.py
src/molpy/wrapper/prepgen.py
src/molpy/wrapper/sander.py
src/molpy/wrapper/tleap.py
tests/test_version.py