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MANIFEST.in
README.md
performance_comp.py
pyproject.toml
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conformer/__init__.py
conformer/common.py
conformer/elements.py
conformer/export.py
conformer/periodic.py
conformer/project.py
conformer/records.py
conformer/registry.yaml
conformer/search.py
conformer/spatial.py
conformer/stages.py
conformer/systems.py
conformer/util.py
conformer/db/__init__.py
conformer/db/models.py
conformer/db/migrations/__init__.py
conformer/example_systems/181l.pdb
conformer/example_systems/1mmq.pdb
conformer/example_systems/F-water-10-cluster.frag
conformer/example_systems/__init__.py
conformer/example_systems/acetylene.xyz
conformer/example_systems/benzene-6-cluster.xyz
conformer/example_systems/benzene.xyz
conformer/example_systems/charged_protein.pdb
conformer/example_systems/dipeptide.xyz
conformer/example_systems/ethane.xyz
conformer/example_systems/ethanol.xyz
conformer/example_systems/ethene.xyz
conformer/example_systems/formaldehyde.xyz
conformer/example_systems/small_protien.pdb
conformer/example_systems/tetrapeptide.pdb
conformer/example_systems/water-6-cluster.frag
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conformer/geometry_readers/__init__.py
conformer/geometry_readers/common.py
conformer/geometry_readers/frag.py
conformer/geometry_readers/pdb.py
conformer/geometry_readers/util.py
conformer/geometry_readers/xyz.py
conformer/mods/MIC.py
conformer/mods/__init__.py
conformer/mods/capping.py
conformer/mods/counterpoise.py
conformer_core/README.md
conformer_core/__init__.py
conformer_core/accessors.py
conformer_core/caching.py
conformer_core/calculation.py
conformer_core/records.py
conformer_core/registry.py
conformer_core/registry.yaml
conformer_core/stages.py
conformer_core/testing.py
conformer_core/util.py
conformer_core/db/__init__.py
conformer_core/db/models.py
conformer_core/db/migrations/__init__.py
conformer_core/db/migrations/__main__.py
conformer_core/db/migrations/migration_20240818_231652.py
conformer_core/db/migrations/migration_20240819_015214.py
conformer_core/properties/__init__.py
conformer_core/properties/core.py
conformer_core/properties/extraction.py
conformer_qc.egg-info/PKG-INFO
conformer_qc.egg-info/SOURCES.txt
conformer_qc.egg-info/dependency_links.txt
conformer_qc.egg-info/requires.txt
conformer_qc.egg-info/top_level.txt
deploy/apache-2-min.tmpl
deploy/check_license.py
deploy/pypi_publish.sh
docs/conf.py
docs/index.rst
docs/_static/.gitkeep
docs/_templates/.gitkeep
docs/api_reference/benzene_C.jpeg
docs/api_reference/benzene_CCCH.jpeg
docs/api_reference/benzene_CHCCCCC.jpeg
docs/api_reference/benzene_CHCCCCCHH.jpeg
docs/api_reference/benzene_HCCH.jpeg
docs/api_reference/benzene_HCCH2.jpeg
docs/api_reference/benzene_all.jpeg
docs/api_reference/export.rst
docs/api_reference/index.rst
docs/api_reference/search.rst
docs/api_reference/spatial.rst
docs/api_reference/systems.rst
docs/api_reference/mods/MIC.rst
docs/api_reference/mods/capping.rst
docs/api_reference/mods/counterpoise.rst
tests/__init__.py
tests/performance_comp.py
tests/test_search.py
tests/conformer/__init__.py
tests/conformer/test_common.py
tests/conformer/test_records.py
tests/conformer/test_spatial.py
tests/conformer/test_systems.py
tests/conformer/geometry_readers/__init__.py
tests/conformer/geometry_readers/test_frag.py
tests/conformer/geometry_readers/test_pdb.py
tests/conformer/geometry_readers/test_util.py
tests/conformer/geometry_readers/test_xyz.py
tests/conformer/mods/__init__.py
tests/conformer/mods/test_MIC.py
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tests/conformer_core/__init__.py
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tests/conformer_core/test_stages.py