├── .github └── workflows │ └── draft-pdf.yml ├── .gitignore ├── .vscode └── settings.json ├── LICENSE ├── environment.yml ├── examples ├── arbitrary_coordinates.py ├── base_example.py ├── c6h12_ell.pdf ├── c6h12_ellhp.pdf ├── c6h12_shape.pdf ├── c6h12_size.pdf ├── c6h6_ell.pdf ├── c6h6_ellhp.pdf ├── c6h6_shape.pdf ├── c6h6_size.pdf ├── c8_ell.pdf ├── c8_ellhp.pdf ├── c8_shape.pdf ├── c8_size.pdf ├── caffeine_ell.pdf ├── caffeine_ellhp.pdf ├── caffeine_shape.pdf ├── caffeine_size.pdf ├── conf_spearmans.csv ├── pmi_vs_mid.pdf ├── rdkit_cf_data │ ├── mol_0.json │ ├── mol_1.json │ ├── mol_10.json │ ├── mol_100.json │ ├── mol_101.json │ ├── mol_102.json │ ├── mol_103.json │ ├── mol_104.json │ ├── mol_105.json │ ├── mol_106.json │ ├── mol_107.json │ ├── mol_108.json │ ├── mol_109.json │ ├── mol_11.json │ ├── mol_110.json │ ├── mol_111.json │ ├── mol_112.json │ ├── mol_113.json │ ├── mol_114.json │ ├── mol_115.json │ ├── mol_116.json │ ├── mol_117.json │ ├── mol_118.json │ ├── mol_119.json │ ├── mol_12.json │ ├── mol_120.json │ ├── mol_121.json │ ├── mol_122.json │ ├── mol_123.json │ ├── mol_124.json │ ├── mol_125.json │ ├── mol_126.json │ ├── mol_127.json │ ├── mol_128.json │ ├── mol_129.json │ ├── mol_13.json │ ├── mol_130.json │ ├── mol_131.json │ ├── mol_132.json │ ├── mol_133.json │ ├── mol_134.json │ ├── mol_135.json │ ├── mol_136.json │ ├── mol_137.json │ ├── mol_138.json │ ├── mol_139.json │ ├── mol_14.json │ ├── mol_140.json │ ├── mol_141.json │ ├── mol_142.json │ ├── mol_143.json │ ├── mol_144.json │ ├── mol_145.json │ ├── mol_146.json │ ├── mol_147.json │ ├── mol_148.json │ ├── mol_149.json │ ├── mol_15.json │ ├── mol_150.json │ ├── mol_151.json │ ├── mol_152.json │ ├── mol_153.json │ ├── mol_154.json │ ├── mol_155.json │ ├── mol_156.json │ ├── mol_157.json │ ├── mol_158.json │ ├── mol_159.json │ ├── mol_16.json │ ├── mol_160.json │ ├── mol_161.json │ ├── mol_162.json │ ├── mol_163.json │ ├── mol_164.json │ ├── mol_165.json │ ├── mol_166.json │ ├── mol_167.json │ ├── mol_168.json │ ├── mol_169.json │ ├── mol_17.json │ ├── mol_170.json │ ├── mol_171.json │ ├── mol_172.json │ ├── mol_173.json │ ├── mol_174.json │ ├── mol_175.json │ ├── mol_176.json │ ├── mol_177.json │ ├── mol_178.json │ ├── mol_179.json │ ├── mol_18.json │ ├── mol_180.json │ ├── mol_181.json │ ├── mol_182.json │ ├── mol_183.json │ ├── mol_184.json │ ├── mol_185.json │ ├── mol_186.json │ ├── mol_187.json │ ├── mol_188.json │ ├── mol_189.json │ ├── mol_19.json │ ├── mol_190.json │ ├── mol_191.json │ ├── mol_192.json │ ├── mol_193.json │ ├── mol_194.json │ ├── mol_195.json │ ├── mol_196.json │ ├── mol_197.json │ ├── mol_198.json │ ├── mol_199.json │ ├── mol_2.json │ ├── mol_20.json │ ├── mol_200.json │ ├── mol_201.json │ ├── mol_202.json │ ├── mol_203.json │ ├── mol_204.json │ ├── mol_205.json │ ├── mol_206.json │ ├── mol_207.json │ ├── mol_208.json │ ├── mol_209.json │ ├── mol_21.json │ ├── mol_210.json │ ├── mol_211.json │ ├── mol_212.json │ ├── mol_213.json │ ├── mol_214.json │ ├── mol_215.json │ ├── mol_216.json │ ├── mol_217.json │ ├── mol_218.json │ ├── mol_219.json │ ├── mol_22.json │ ├── mol_220.json │ ├── mol_221.json │ ├── mol_222.json │ ├── mol_223.json │ ├── mol_224.json │ ├── mol_225.json │ ├── mol_226.json │ ├── mol_227.json │ ├── mol_228.json │ ├── mol_229.json │ ├── mol_23.json │ ├── mol_230.json │ ├── mol_231.json │ ├── mol_232.json │ ├── mol_233.json │ ├── mol_234.json │ ├── mol_235.json │ ├── mol_236.json │ ├── mol_237.json │ ├── mol_238.json │ ├── mol_239.json │ ├── mol_24.json │ ├── mol_240.json │ ├── mol_241.json │ ├── mol_242.json │ ├── mol_243.json │ ├── mol_244.json │ ├── mol_245.json │ ├── mol_246.json │ ├── mol_247.json │ ├── mol_248.json │ ├── mol_249.json │ ├── mol_25.json │ ├── mol_250.json │ ├── mol_251.json │ ├── mol_252.json │ ├── mol_253.json │ ├── mol_254.json │ ├── mol_255.json │ ├── mol_256.json │ ├── mol_257.json │ ├── mol_258.json │ ├── mol_259.json │ ├── mol_26.json │ ├── mol_260.json │ ├── mol_261.json │ ├── mol_262.json │ ├── mol_263.json │ ├── mol_264.json │ ├── mol_265.json │ ├── mol_266.json │ ├── mol_267.json │ ├── mol_268.json │ ├── mol_269.json │ ├── mol_27.json │ ├── mol_270.json │ ├── mol_271.json │ ├── mol_272.json │ ├── mol_273.json │ ├── mol_274.json │ ├── mol_275.json │ ├── mol_276.json │ ├── mol_277.json │ ├── mol_278.json │ ├── mol_279.json │ ├── mol_28.json │ ├── mol_280.json │ ├── mol_281.json │ ├── mol_282.json │ ├── mol_283.json │ ├── mol_284.json │ ├── mol_285.json │ ├── mol_286.json │ ├── mol_287.json │ ├── mol_288.json │ ├── mol_289.json │ ├── mol_29.json │ ├── mol_290.json │ ├── mol_291.json │ ├── mol_292.json │ ├── mol_293.json │ ├── mol_294.json │ ├── mol_295.json │ ├── mol_296.json │ ├── mol_297.json │ ├── mol_298.json │ ├── mol_299.json │ ├── mol_3.json │ ├── mol_30.json │ ├── mol_300.json │ ├── mol_301.json │ ├── mol_302.json │ ├── mol_303.json │ ├── mol_304.json │ ├── mol_305.json │ ├── mol_306.json │ ├── mol_307.json │ ├── mol_308.json │ ├── mol_309.json │ ├── mol_31.json │ ├── mol_310.json │ ├── mol_311.json │ ├── mol_312.json │ ├── mol_313.json │ ├── mol_314.json │ ├── mol_315.json │ ├── mol_316.json │ ├── mol_317.json │ ├── mol_318.json │ ├── mol_319.json │ ├── mol_32.json │ ├── mol_320.json │ ├── mol_321.json │ ├── mol_322.json │ ├── mol_323.json │ ├── mol_324.json │ ├── mol_325.json │ ├── mol_326.json │ ├── mol_327.json │ ├── mol_328.json │ ├── mol_329.json │ ├── mol_33.json │ ├── mol_330.json │ ├── mol_331.json │ ├── mol_332.json │ ├── mol_333.json │ ├── mol_334.json │ ├── mol_335.json │ ├── mol_336.json │ ├── mol_337.json │ ├── mol_338.json │ ├── mol_339.json │ ├── mol_34.json │ ├── mol_340.json │ ├── mol_341.json │ ├── mol_342.json │ ├── mol_343.json │ ├── mol_344.json │ ├── mol_345.json │ ├── mol_346.json │ ├── mol_347.json │ ├── mol_348.json │ ├── mol_349.json │ ├── mol_35.json │ ├── mol_350.json │ ├── mol_351.json │ ├── mol_352.json │ ├── mol_353.json │ ├── mol_354.json │ ├── mol_355.json │ ├── mol_356.json │ ├── mol_357.json │ ├── mol_358.json │ ├── mol_359.json │ ├── mol_36.json │ ├── mol_360.json │ ├── mol_361.json │ ├── mol_362.json │ ├── mol_363.json │ ├── mol_364.json │ ├── mol_365.json │ ├── mol_366.json │ ├── mol_367.json │ ├── mol_368.json │ ├── mol_369.json │ ├── mol_37.json │ ├── mol_370.json │ ├── mol_371.json │ ├── mol_372.json │ ├── mol_373.json │ ├── mol_374.json │ ├── mol_375.json │ ├── mol_376.json │ ├── mol_377.json │ ├── mol_378.json │ ├── mol_379.json │ ├── mol_38.json │ ├── mol_380.json │ ├── mol_381.json │ ├── mol_382.json │ ├── mol_383.json │ ├── mol_384.json │ ├── mol_385.json │ ├── mol_386.json │ ├── mol_387.json │ ├── mol_388.json │ ├── mol_389.json │ ├── mol_39.json │ ├── mol_390.json │ ├── mol_391.json │ ├── mol_392.json │ ├── mol_393.json │ ├── mol_394.json │ ├── mol_395.json │ ├── mol_396.json │ ├── mol_397.json │ ├── mol_398.json │ ├── mol_399.json │ ├── mol_4.json │ ├── mol_40.json │ ├── mol_400.json │ ├── mol_401.json │ ├── mol_402.json │ ├── mol_403.json │ ├── mol_404.json │ ├── mol_405.json │ ├── mol_406.json │ ├── mol_407.json │ ├── mol_408.json │ ├── mol_409.json │ ├── mol_41.json │ ├── mol_410.json │ ├── mol_411.json │ ├── mol_412.json │ ├── mol_413.json │ ├── mol_414.json │ ├── mol_415.json │ ├── mol_416.json │ ├── mol_417.json │ ├── mol_418.json │ ├── mol_419.json │ ├── mol_42.json │ ├── mol_420.json │ ├── mol_421.json │ ├── mol_422.json │ ├── mol_423.json │ ├── mol_424.json │ ├── mol_425.json │ ├── mol_426.json │ ├── mol_427.json │ ├── mol_428.json │ ├── mol_429.json │ ├── mol_43.json │ ├── mol_430.json │ ├── mol_431.json │ ├── mol_432.json │ ├── mol_433.json │ ├── mol_434.json │ ├── mol_435.json │ ├── mol_436.json │ ├── mol_437.json │ ├── mol_438.json │ ├── mol_439.json │ ├── mol_44.json │ ├── mol_440.json │ ├── mol_441.json │ ├── mol_442.json │ ├── mol_443.json │ ├── mol_444.json │ ├── mol_445.json │ ├── mol_446.json │ ├── mol_447.json │ ├── mol_448.json │ ├── mol_449.json │ ├── mol_45.json │ ├── mol_450.json │ ├── mol_451.json │ ├── mol_452.json │ ├── mol_453.json │ ├── mol_454.json │ ├── mol_455.json │ ├── mol_456.json │ ├── mol_457.json │ ├── mol_458.json │ ├── mol_459.json │ ├── mol_46.json │ ├── mol_460.json │ ├── mol_461.json │ ├── mol_462.json │ ├── mol_463.json │ ├── mol_464.json │ ├── mol_465.json │ ├── mol_466.json │ ├── mol_467.json │ ├── mol_468.json │ ├── mol_469.json │ ├── mol_47.json │ ├── mol_470.json │ ├── mol_471.json │ ├── mol_472.json │ ├── mol_473.json │ ├── mol_474.json │ ├── mol_475.json │ ├── mol_476.json │ ├── mol_477.json │ ├── mol_478.json │ ├── mol_479.json │ ├── mol_48.json │ ├── mol_480.json │ ├── mol_481.json │ ├── mol_482.json │ ├── mol_483.json │ ├── mol_484.json │ ├── mol_485.json │ ├── mol_486.json │ ├── mol_487.json │ ├── mol_488.json │ ├── mol_489.json │ ├── mol_49.json │ ├── mol_490.json │ ├── mol_491.json │ ├── mol_492.json │ ├── mol_493.json │ ├── mol_494.json │ ├── mol_495.json │ ├── mol_496.json │ ├── mol_497.json │ ├── mol_498.json │ ├── mol_499.json │ ├── mol_5.json │ ├── mol_50.json │ ├── mol_500.json │ ├── mol_501.json │ ├── mol_502.json │ ├── mol_503.json │ ├── mol_504.json │ ├── mol_505.json │ ├── mol_506.json │ ├── mol_507.json │ ├── mol_508.json │ ├── mol_509.json │ ├── mol_51.json │ ├── mol_510.json │ ├── mol_511.json │ ├── mol_512.json │ ├── mol_513.json │ ├── mol_514.json │ ├── mol_515.json │ ├── mol_516.json │ ├── mol_517.json │ ├── mol_518.json │ ├── mol_519.json │ ├── mol_52.json │ ├── mol_520.json │ ├── mol_521.json │ ├── mol_522.json │ ├── mol_523.json │ ├── mol_524.json │ ├── mol_525.json │ ├── mol_526.json │ ├── mol_527.json │ ├── mol_528.json │ ├── mol_529.json │ ├── mol_53.json │ ├── mol_530.json │ ├── mol_531.json │ ├── mol_532.json │ ├── mol_533.json │ ├── mol_534.json │ ├── mol_535.json │ ├── mol_536.json │ ├── mol_537.json │ ├── mol_538.json │ ├── mol_539.json │ ├── mol_54.json │ ├── mol_540.json │ ├── mol_541.json │ ├── mol_542.json │ ├── mol_543.json │ ├── mol_544.json │ ├── mol_545.json │ ├── mol_546.json │ ├── mol_547.json │ ├── mol_548.json │ ├── mol_549.json │ ├── mol_55.json │ ├── mol_550.json │ ├── mol_551.json │ ├── mol_552.json │ ├── mol_553.json │ ├── mol_554.json │ ├── mol_555.json │ ├── mol_556.json │ ├── mol_557.json │ ├── mol_558.json │ ├── mol_559.json │ ├── mol_56.json │ ├── mol_560.json │ ├── mol_561.json │ ├── mol_562.json │ ├── mol_563.json │ ├── mol_564.json │ ├── mol_565.json │ ├── mol_566.json │ ├── mol_567.json │ ├── mol_568.json │ ├── mol_569.json │ ├── mol_57.json │ ├── mol_570.json │ ├── mol_571.json │ ├── mol_572.json │ ├── mol_573.json │ ├── mol_574.json │ ├── mol_575.json │ ├── mol_576.json │ ├── mol_577.json │ ├── mol_578.json │ ├── mol_579.json │ ├── mol_58.json │ ├── mol_580.json │ ├── mol_581.json │ ├── mol_582.json │ ├── mol_583.json │ ├── mol_584.json │ ├── mol_585.json │ ├── mol_586.json │ ├── mol_587.json │ ├── mol_588.json │ ├── mol_589.json │ ├── mol_59.json │ ├── mol_590.json │ ├── mol_591.json │ ├── mol_592.json │ ├── mol_593.json │ ├── mol_594.json │ ├── mol_595.json │ ├── mol_596.json │ ├── mol_597.json │ ├── mol_598.json │ ├── mol_599.json │ ├── mol_6.json │ ├── mol_60.json │ ├── mol_600.json │ ├── mol_601.json │ ├── mol_602.json │ ├── mol_603.json │ ├── mol_604.json │ ├── mol_605.json │ ├── mol_606.json │ ├── mol_607.json │ ├── mol_608.json │ ├── mol_609.json │ ├── mol_61.json │ ├── mol_610.json │ ├── mol_611.json │ ├── mol_612.json │ ├── mol_613.json │ ├── mol_614.json │ ├── mol_615.json │ ├── mol_616.json │ ├── mol_617.json │ ├── mol_618.json │ ├── mol_619.json │ ├── mol_62.json │ ├── mol_620.json │ ├── mol_621.json │ ├── mol_622.json │ ├── mol_623.json │ ├── mol_624.json │ ├── mol_625.json │ ├── mol_626.json │ ├── mol_627.json │ ├── mol_628.json │ ├── mol_629.json │ ├── mol_63.json │ ├── mol_630.json │ ├── mol_631.json │ ├── mol_632.json │ ├── mol_633.json │ ├── mol_634.json │ ├── mol_635.json │ ├── mol_636.json │ ├── mol_637.json │ ├── mol_638.json │ ├── mol_639.json │ ├── mol_64.json │ ├── mol_640.json │ ├── mol_641.json │ ├── mol_642.json │ ├── mol_643.json │ ├── mol_644.json │ ├── mol_645.json │ ├── mol_646.json │ ├── mol_647.json │ ├── mol_648.json │ ├── mol_649.json │ ├── mol_65.json │ ├── mol_650.json │ ├── mol_651.json │ ├── mol_652.json │ ├── mol_653.json │ ├── mol_654.json │ ├── mol_655.json │ ├── mol_656.json │ ├── mol_657.json │ ├── mol_658.json │ ├── mol_659.json │ ├── mol_66.json │ ├── mol_660.json │ ├── mol_661.json │ ├── mol_662.json │ ├── mol_663.json │ ├── mol_664.json │ ├── mol_665.json │ ├── mol_666.json │ ├── mol_667.json │ ├── mol_668.json │ ├── mol_669.json │ ├── mol_67.json │ ├── mol_670.json │ ├── mol_671.json │ ├── mol_672.json │ ├── mol_673.json │ ├── mol_674.json │ ├── mol_675.json │ ├── mol_676.json │ ├── mol_677.json │ ├── mol_678.json │ ├── mol_679.json │ ├── mol_68.json │ ├── mol_680.json │ ├── mol_681.json │ ├── mol_682.json │ ├── mol_683.json │ ├── mol_684.json │ ├── mol_685.json │ ├── mol_686.json │ ├── mol_687.json │ ├── mol_688.json │ ├── mol_689.json │ ├── mol_69.json │ ├── mol_690.json │ ├── mol_691.json │ ├── mol_692.json │ ├── mol_693.json │ ├── mol_694.json │ ├── mol_695.json │ ├── mol_696.json │ ├── mol_697.json │ ├── mol_698.json │ ├── mol_699.json │ ├── mol_7.json │ ├── mol_70.json │ ├── mol_71.json │ ├── mol_72.json │ ├── mol_73.json │ ├── mol_74.json │ ├── mol_75.json │ ├── mol_76.json │ ├── mol_77.json │ ├── mol_78.json │ ├── mol_79.json │ ├── mol_8.json │ ├── mol_80.json │ ├── mol_81.json │ ├── mol_82.json │ ├── mol_83.json │ ├── mol_84.json │ ├── mol_85.json │ ├── mol_86.json │ ├── mol_87.json │ ├── mol_88.json │ ├── mol_89.json │ ├── mol_9.json │ ├── mol_90.json │ ├── mol_91.json │ ├── mol_92.json │ ├── mol_93.json │ ├── mol_94.json │ ├── mol_95.json │ ├── mol_96.json │ ├── mol_97.json │ ├── mol_98.json │ └── mol_99.json ├── rdkit_comparison.py └── rg_vs_mid.pdf ├── molellipsize ├── __init__.py ├── ellipsefitter.py ├── molecule.py └── utilities.py ├── paper ├── joss_chemspace.pdf ├── main_parities.pdf ├── paper.bib ├── paper.md └── size_method.pdf ├── readme.rst ├── setup.py └── tests ├── __init__.py ├── ellipsefitter ├── __init__.py ├── conftest.py └── test_ellipsefitter.py └── molecule ├── __init__.py ├── conftest.py └── test_molecule.py /.github/workflows/draft-pdf.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andrewtarzia/mol-ellipsize/HEAD/.github/workflows/draft-pdf.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andrewtarzia/mol-ellipsize/HEAD/.gitignore -------------------------------------------------------------------------------- /.vscode/settings.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andrewtarzia/mol-ellipsize/HEAD/.vscode/settings.json 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