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CONTRIBUTING.md | |
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LICENSE | |
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README.rst | |
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docs/Makefile | |
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docs/index.rst | |
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docs/introduction.rst | |
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docs/matrix.rst | |
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docs/mordred.rst | |
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docs/refs.bib | |
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docs/subpackages/mordred.descriptors.rst | |
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docs/subpackages/mordred.error.rst | |
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docs/subpackages/mordred.surface_area.rst | |
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extra/ci/common.sh | |
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extra/ci/test_script.sh | |
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extra/id_rsa.enc | |
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extra/requirements/rdkit-versions.txt | |
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extra/requirements/requirements-pip.txt | |
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meta.yaml | |
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mordred/_version.txt | |
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mordred/data/allred_rocow_electron_negativity.txt | |
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mordred/data/ionization_potential.txt | |
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mordred/data/mass.txt | |
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mordred/data/mc_gowan_volume.txt | |
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mordred/data/pauling_electron_negativity.txt | |
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mordred/data/polarizalibity78.txt | |
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mordred/data/polarizalibity94.txt | |
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mordred/data/sanderson_electron_negativity.txt | |
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mordred/data/van_der_waals_radii.txt | |
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setup.cfg | |
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docs/conf.py | 64 | A 1 hr |
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docs/scripts/__init__.py | 0 |
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docs/scripts/gen_atomic_props.py | 11 |
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docs/scripts/gen_default_descs.py | 60 | A 25 mins |
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docs/scripts/gen_descriptor_doc.py | 50 |
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docs/scripts/gen_descriptor_list_xlsx.py | 32 | A 55 mins |
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docs/scripts/load_path.py | 5 |
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examples/010-single_mol-single_desc.py | 9 |
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examples/020-single_mol-multiple_desc.py | 20 |
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examples/030-multiple_mol-multiple_desc.py | 13 |
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examples/110-descriptor-arithmetic.py | 8 |
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