molSimplify 1.7.4__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- docs/source/conf.py +224 -0
- molSimplify/Classes/__init__.py +6 -0
- molSimplify/Classes/atom3D.py +235 -0
- molSimplify/Classes/dft_obs.py +130 -0
- molSimplify/Classes/globalvars.py +827 -0
- molSimplify/Classes/helpers.py +161 -0
- molSimplify/Classes/ligand.py +2330 -0
- molSimplify/Classes/mGUI.py +2493 -0
- molSimplify/Classes/mWidgets.py +438 -0
- molSimplify/Classes/miniGUI.py +41 -0
- molSimplify/Classes/mol2D.py +260 -0
- molSimplify/Classes/mol3D.py +5846 -0
- molSimplify/Classes/monomer3D.py +253 -0
- molSimplify/Classes/partialcharges.py +226 -0
- molSimplify/Classes/protein3D.py +1178 -0
- molSimplify/Classes/rundiag.py +151 -0
- molSimplify/Data/ML.dat +212 -0
- molSimplify/Data/MLS_FSR_for_inter.dat +23 -0
- molSimplify/Data/MLS_FSR_for_inter2.dat +23 -0
- molSimplify/Data/MLS_angle_for_click.dat +8 -0
- molSimplify/Data/MLS_angle_for_inter.dat +23 -0
- molSimplify/Data/MLS_angle_for_inter2.dat +48 -0
- molSimplify/Data/MLS_angle_for_intra.dat +10 -0
- molSimplify/Data/MLS_angle_for_intra2.dat +6 -0
- molSimplify/Data/MLS_angle_for_oa.dat +18 -0
- molSimplify/Data/ML_FSR_for_inter.dat +112 -0
- molSimplify/Data/ML_FSR_for_inter2.dat +110 -0
- molSimplify/Data/ML_bond_for_cat.dat +8 -0
- molSimplify/Data/ML_bond_for_click.dat +8 -0
- molSimplify/Data/ML_bond_for_inter.dat +48 -0
- molSimplify/Data/ML_bond_for_inter2.dat +48 -0
- molSimplify/Data/ML_bond_for_intra.dat +10 -0
- molSimplify/Data/ML_bond_for_intra2.dat +6 -0
- molSimplify/Data/ML_bond_for_oa.dat +18 -0
- molSimplify/Data/bp1.dat +21 -0
- molSimplify/Data/li.dat +3 -0
- molSimplify/Data/no.dat +2 -0
- molSimplify/Data/oct.dat +7 -0
- molSimplify/Data/pbp.dat +8 -0
- molSimplify/Data/spy.dat +6 -0
- molSimplify/Data/sqap.dat +9 -0
- molSimplify/Data/sqp.dat +5 -0
- molSimplify/Data/tbp.dat +6 -0
- molSimplify/Data/tdhd.dat +9 -0
- molSimplify/Data/thd.dat +5 -0
- molSimplify/Data/tpl.dat +4 -0
- molSimplify/Data/tpr.dat +7 -0
- molSimplify/Informatics/HFXsensitivity/__init__.py +0 -0
- molSimplify/Informatics/HFXsensitivity/measure_HFX_sensitivity_oxo_hat_reb_rel.py +443 -0
- molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py +346 -0
- molSimplify/Informatics/MOF/Linker_rotation.py +179 -0
- molSimplify/Informatics/MOF/MOF_descriptors.py +1299 -0
- molSimplify/Informatics/MOF/MOF_descriptors_alternate_functional.py +589 -0
- molSimplify/Informatics/MOF/MOF_functionalizer.py +1648 -0
- molSimplify/Informatics/MOF/PBC_functions.py +1347 -0
- molSimplify/Informatics/MOF/__init__.py +0 -0
- molSimplify/Informatics/MOF/atomic.py +267 -0
- molSimplify/Informatics/MOF/cluster_extraction.py +388 -0
- molSimplify/Informatics/MOF/fragment_MOFs_for_pormake.py +895 -0
- molSimplify/Informatics/MOF/monofunctionalized_BDC/index_information.py +10 -0
- molSimplify/Informatics/Mol2Parser.py +46 -0
- molSimplify/Informatics/RACassemble.py +408 -0
- molSimplify/Informatics/__init__.py +0 -0
- molSimplify/Informatics/active_learning/__init__.py +0 -0
- molSimplify/Informatics/active_learning/expected_improvement.py +269 -0
- molSimplify/Informatics/autocorrelation.py +1930 -0
- molSimplify/Informatics/clean_autocorrelation.py +778 -0
- molSimplify/Informatics/coulomb_analyze.py +67 -0
- molSimplify/Informatics/decoration_manager.py +193 -0
- molSimplify/Informatics/geo_analyze.py +88 -0
- molSimplify/Informatics/geometrics.py +56 -0
- molSimplify/Informatics/graph_analyze.py +163 -0
- molSimplify/Informatics/graph_racs.py +288 -0
- molSimplify/Informatics/jupyter_vis.py +172 -0
- molSimplify/Informatics/lacRACAssemble.py +2192 -0
- molSimplify/Informatics/lacRACAssemble_bisdithiolenes.py +236 -0
- molSimplify/Informatics/misc_descriptors.py +198 -0
- molSimplify/Informatics/organic_fingerprints.py +61 -0
- molSimplify/Informatics/partialcharges.py +345 -0
- molSimplify/Informatics/protein/activesite.py +53 -0
- molSimplify/Informatics/protein/pymol_add_hs.py +33 -0
- molSimplify/Informatics/rac155_geo.py +48 -0
- molSimplify/Ligands/(1_methylbenzimidazol_2_yl)pyridine.xyz +45 -0
- molSimplify/Ligands/1-4-dimethyl-1-2-3-triazole.xyz +15 -0
- molSimplify/Ligands/12crown4.mol +62 -0
- molSimplify/Ligands/Antipyrine.mol +58 -0
- molSimplify/Ligands/BPAbipy.mol +106 -0
- molSimplify/Ligands/Hpyrrole.mol +26 -0
- molSimplify/Ligands/N-quinolinylbutyramidate.xyz +31 -0
- molSimplify/Ligands/N-quinolinylmethylmethinylacetamidate.xyz +30 -0
- molSimplify/Ligands/NMe2_-1.xyz +11 -0
- molSimplify/Ligands/PCy3.mol +111 -0
- molSimplify/Ligands/PMe3.xyz +15 -0
- molSimplify/Ligands/PPh3.mol +76 -0
- molSimplify/Ligands/Propyphenazone.mol +77 -0
- molSimplify/Ligands/acac.mol +33 -0
- molSimplify/Ligands/acacen.mol +76 -0
- molSimplify/Ligands/acetate.smi +1 -0
- molSimplify/Ligands/acetate.xyz +9 -0
- molSimplify/Ligands/aceticacidbipyridine.mol +70 -0
- molSimplify/Ligands/acetonitrile.mol +17 -0
- molSimplify/Ligands/alanine.mol +30 -0
- molSimplify/Ligands/alphabetizer.py +21 -0
- molSimplify/Ligands/amine.mol +11 -0
- molSimplify/Ligands/ammonia.mol +12 -0
- molSimplify/Ligands/arginine.mol +58 -0
- molSimplify/Ligands/asparagine.mol +38 -0
- molSimplify/Ligands/aspartic_acid.mol +35 -0
- molSimplify/Ligands/azide.mol +11 -0
- molSimplify/Ligands/benzene.mol +28 -0
- molSimplify/Ligands/benzene_pi.mol +30 -0
- molSimplify/Ligands/benzenedithiol.mol +30 -0
- molSimplify/Ligands/benzenethiol.mol +30 -0
- molSimplify/Ligands/benzylisocy.mol +38 -0
- molSimplify/Ligands/bidiazine.mol +42 -0
- molSimplify/Ligands/bidiazole.mol +38 -0
- molSimplify/Ligands/bifuran.mol +38 -0
- molSimplify/Ligands/bihydrodiazine.mol +58 -0
- molSimplify/Ligands/bihydrodiazole.mol +46 -0
- molSimplify/Ligands/bihydrooxazine.mol +54 -0
- molSimplify/Ligands/bihydrooxazole.mol +42 -0
- molSimplify/Ligands/bihydrothiazine.mol +54 -0
- molSimplify/Ligands/bihydrothiazole.mol +42 -0
- molSimplify/Ligands/biimidazole.mol +38 -0
- molSimplify/Ligands/bioxazole.mol +34 -0
- molSimplify/Ligands/bipy.mol +46 -0
- molSimplify/Ligands/bipyrazine.xyz +20 -0
- molSimplify/Ligands/bipyrimidine.mol +42 -0
- molSimplify/Ligands/bipyrrole.mol +42 -0
- molSimplify/Ligands/bisnapthyridylpyridine.mol +111 -0
- molSimplify/Ligands/bithiazole.mol +34 -0
- molSimplify/Ligands/bromide.mol +7 -0
- molSimplify/Ligands/bromide.smi +1 -0
- molSimplify/Ligands/c2.mol +9 -0
- molSimplify/Ligands/caprolactone.mol +41 -0
- molSimplify/Ligands/carbonyl.mol +8 -0
- molSimplify/Ligands/carboxyl.mol +13 -0
- molSimplify/Ligands/cat.mol +30 -0
- molSimplify/Ligands/chloride.mol +7 -0
- molSimplify/Ligands/chloride.smi +1 -0
- molSimplify/Ligands/chloropyridine.mol +27 -0
- molSimplify/Ligands/co2.mol +10 -0
- molSimplify/Ligands/corrolazine.mol +72 -0
- molSimplify/Ligands/cs.mol +8 -0
- molSimplify/Ligands/cyanate.xyz +5 -0
- molSimplify/Ligands/cyanide.mol +9 -0
- molSimplify/Ligands/cyanoaceticporphyrin.mol +114 -0
- molSimplify/Ligands/cyanopyridine.mol +29 -0
- molSimplify/Ligands/cyclam.mol +81 -0
- molSimplify/Ligands/cyclen.mol +69 -0
- molSimplify/Ligands/cyclopentadienyl.mol +26 -0
- molSimplify/Ligands/cysteine.mol +32 -0
- molSimplify/Ligands/diaminomethyl.mol +19 -0
- molSimplify/Ligands/diazine.mol +25 -0
- molSimplify/Ligands/diazole.mol +23 -0
- molSimplify/Ligands/dicyanamide.mol +15 -0
- molSimplify/Ligands/dihydrofuran.mol +27 -0
- molSimplify/Ligands/dmap.xyz +35 -0
- molSimplify/Ligands/dmf.mol +28 -0
- molSimplify/Ligands/dmi.mol +41 -0
- molSimplify/Ligands/dmpe.mol +52 -0
- molSimplify/Ligands/dpmu.mol +47 -0
- molSimplify/Ligands/dppe.mol +112 -0
- molSimplify/Ligands/edta.mol +69 -0
- molSimplify/Ligands/en.mol +28 -0
- molSimplify/Ligands/ethanethiol.mol +21 -0
- molSimplify/Ligands/ethanolamine.mol +26 -0
- molSimplify/Ligands/ethbipy.mol +70 -0
- molSimplify/Ligands/ethyl.mol +19 -0
- molSimplify/Ligands/ethylamine.mol +24 -0
- molSimplify/Ligands/ethylene.mol +16 -0
- molSimplify/Ligands/ethylesteracac.mol +57 -0
- molSimplify/Ligands/fluoride.mol +7 -0
- molSimplify/Ligands/fluoride.smi +1 -0
- molSimplify/Ligands/formaldehyde.mol +12 -0
- molSimplify/Ligands/formamidate.xyz +8 -0
- molSimplify/Ligands/formate.xyz +6 -0
- molSimplify/Ligands/furan.mol +23 -0
- molSimplify/Ligands/glutamic_acid.mol +42 -0
- molSimplify/Ligands/glutamine.mol +44 -0
- molSimplify/Ligands/glycinate.mol +23 -0
- molSimplify/Ligands/glycine.mol +24 -0
- molSimplify/Ligands/h2s.mol +10 -0
- molSimplify/Ligands/helium.mol +6 -0
- molSimplify/Ligands/histidine.mol +45 -0
- molSimplify/Ligands/hmpa.mol +62 -0
- molSimplify/Ligands/hs-.mol +9 -0
- molSimplify/Ligands/hydride.mol +7 -0
- molSimplify/Ligands/hydrocarboxyacetylide.xyz +8 -0
- molSimplify/Ligands/hydrocyanide.mol +10 -0
- molSimplify/Ligands/hydrodiazine.mol +33 -0
- molSimplify/Ligands/hydrodiazole.mol +27 -0
- molSimplify/Ligands/hydrogensulfide.mol +10 -0
- molSimplify/Ligands/hydroisocyanide.mol +11 -0
- molSimplify/Ligands/hydrooxazine.mol +31 -0
- molSimplify/Ligands/hydrooxazole.mol +25 -0
- molSimplify/Ligands/hydrothiazine.mol +31 -0
- molSimplify/Ligands/hydrothiazole.mol +25 -0
- molSimplify/Ligands/hydroxyl.mol +9 -0
- molSimplify/Ligands/imidazole.mol +23 -0
- molSimplify/Ligands/imidazolidinone.mol +29 -0
- molSimplify/Ligands/imine.mol +13 -0
- molSimplify/Ligands/iminodiacetic.mol +33 -0
- molSimplify/Ligands/iodide.mol +7 -0
- molSimplify/Ligands/iodobenzene.xyz +14 -0
- molSimplify/Ligands/isoleucine.mol +48 -0
- molSimplify/Ligands/isothiocyanate.mol +11 -0
- molSimplify/Ligands/leucine.mol +48 -0
- molSimplify/Ligands/ligands.dict +257 -0
- molSimplify/Ligands/lysine.mol +54 -0
- molSimplify/Ligands/mebenzenedithiol.mol +36 -0
- molSimplify/Ligands/mebim_py.xyz +29 -0
- molSimplify/Ligands/mebim_pz.xyz +28 -0
- molSimplify/Ligands/mebipy.mol +58 -0
- molSimplify/Ligands/mecat.mol +36 -0
- molSimplify/Ligands/methanal.mol +11 -0
- molSimplify/Ligands/methanethiol.mol +15 -0
- molSimplify/Ligands/methanol.mol +16 -0
- molSimplify/Ligands/methionine.mol +44 -0
- molSimplify/Ligands/methyl.mol +13 -0
- molSimplify/Ligands/methylacetylide.xyz +8 -0
- molSimplify/Ligands/methylamine.mol +19 -0
- molSimplify/Ligands/methylazide.xyz +9 -0
- molSimplify/Ligands/methylisocy.mol +17 -0
- molSimplify/Ligands/methylpyridine.mol +33 -0
- molSimplify/Ligands/n2.mol +8 -0
- molSimplify/Ligands/n4py.xyz +51 -0
- molSimplify/Ligands/nch.mol +10 -0
- molSimplify/Ligands/nco-.mol +11 -0
- molSimplify/Ligands/nethanolamine.mol +26 -0
- molSimplify/Ligands/nitrate.mol +14 -0
- molSimplify/Ligands/nitrite.mol +11 -0
- molSimplify/Ligands/nitro.mol +11 -0
- molSimplify/Ligands/nitrobipy.mol +54 -0
- molSimplify/Ligands/nitroso.mol +8 -0
- molSimplify/Ligands/nme3.mol +30 -0
- molSimplify/Ligands/no-.mol +10 -0
- molSimplify/Ligands/no2-.mol +11 -0
- molSimplify/Ligands/noxygen.mol +8 -0
- molSimplify/Ligands/ns-.mol +10 -0
- molSimplify/Ligands/o-pyridylbenzene.xyz +23 -0
- molSimplify/Ligands/o-pyridylphenylanion.xyz +22 -0
- molSimplify/Ligands/o2-.mol +9 -0
- molSimplify/Ligands/o2.xyz +4 -0
- molSimplify/Ligands/och2.mol +12 -0
- molSimplify/Ligands/oethanolamine.mol +26 -0
- molSimplify/Ligands/ome2.mol +22 -0
- molSimplify/Ligands/ooh.xyz +5 -0
- molSimplify/Ligands/oxalate.mol +17 -0
- molSimplify/Ligands/oxalate.smi +1 -0
- molSimplify/Ligands/oxygen.mol +7 -0
- molSimplify/Ligands/pentacyanocyclopentadienide.mol +36 -0
- molSimplify/Ligands/ph2-.mol +11 -0
- molSimplify/Ligands/ph3.mol +12 -0
- molSimplify/Ligands/phen.mol +51 -0
- molSimplify/Ligands/phenacac.mol +63 -0
- molSimplify/Ligands/phenalalanine.mol +51 -0
- molSimplify/Ligands/phendione.mol +51 -0
- molSimplify/Ligands/phenphen.mol +75 -0
- molSimplify/Ligands/phenylbenzoxazole.mol +54 -0
- molSimplify/Ligands/phenylcyc.mol +99 -0
- molSimplify/Ligands/phenylenediamine.mol +37 -0
- molSimplify/Ligands/phenylisocy.mol +32 -0
- molSimplify/Ligands/phosacidbipy.mol +66 -0
- molSimplify/Ligands/phosphine.mol +13 -0
- molSimplify/Ligands/phosphorine.mol +27 -0
- molSimplify/Ligands/phosphorustrifluoride.mol +12 -0
- molSimplify/Ligands/phthalocyanine.mol +126 -0
- molSimplify/Ligands/pme3o.mol +32 -0
- molSimplify/Ligands/porphyrin.mol +82 -0
- molSimplify/Ligands/pph3o.mol +77 -0
- molSimplify/Ligands/proline.mol +39 -0
- molSimplify/Ligands/propdiol.mol +21 -0
- molSimplify/Ligands/propylene.mol +23 -0
- molSimplify/Ligands/pyridine.mol +27 -0
- molSimplify/Ligands/pyrimidone.mol +27 -0
- molSimplify/Ligands/pyrrole.mol +24 -0
- molSimplify/Ligands/quinoxalinedithiol.mol +39 -0
- molSimplify/Ligands/s2-.mol +9 -0
- molSimplify/Ligands/salen.mol +75 -0
- molSimplify/Ligands/salphen.mol +84 -0
- molSimplify/Ligands/serine.mol +32 -0
- molSimplify/Ligands/simple_ligands.dict +14 -0
- molSimplify/Ligands/sulfacidbipy.mol +63 -0
- molSimplify/Ligands/tbucat.mol +54 -0
- molSimplify/Ligands/tbuphisocy.mol +56 -0
- molSimplify/Ligands/tbutylcyclen.mol +166 -0
- molSimplify/Ligands/tbutylisocy.mol +35 -0
- molSimplify/Ligands/tbutylthiol.mol +33 -0
- molSimplify/Ligands/tcnoet.mol +43 -0
- molSimplify/Ligands/tcnoetOH.mol +45 -0
- molSimplify/Ligands/terpy.mol +65 -0
- molSimplify/Ligands/tetrahydrofuran.mol +31 -0
- molSimplify/Ligands/thiane.mol +37 -0
- molSimplify/Ligands/thiazole.mol +21 -0
- molSimplify/Ligands/thiocyanate.mol +11 -0
- molSimplify/Ligands/thiol.mol +9 -0
- molSimplify/Ligands/thiophene.mol +23 -0
- molSimplify/Ligands/thiopyridine.mol +29 -0
- molSimplify/Ligands/threonine.mol +38 -0
- molSimplify/Ligands/tpp.mol +165 -0
- molSimplify/Ligands/tricyanomethyl.mol +19 -0
- molSimplify/Ligands/trifluoromethyl.mol +13 -0
- molSimplify/Ligands/tryptophan.mol +60 -0
- molSimplify/Ligands/tyrosine.mol +53 -0
- molSimplify/Ligands/uthiol.mol +11 -0
- molSimplify/Ligands/uthiolme2.mol +23 -0
- molSimplify/Ligands/valine.mol +42 -0
- molSimplify/Ligands/water.mol +10 -0
- molSimplify/Ligands/x.mol +6 -0
- molSimplify/Scripts/__init__.py +0 -0
- molSimplify/Scripts/addtodb.py +308 -0
- molSimplify/Scripts/cellbuilder.py +1592 -0
- molSimplify/Scripts/cellbuilder_tools.py +701 -0
- molSimplify/Scripts/chains.py +342 -0
- molSimplify/Scripts/convert_2to3.py +23 -0
- molSimplify/Scripts/dbinteract.py +631 -0
- molSimplify/Scripts/distgeom.py +617 -0
- molSimplify/Scripts/findcorrelations.py +287 -0
- molSimplify/Scripts/generator.py +267 -0
- molSimplify/Scripts/geometry.py +1224 -0
- molSimplify/Scripts/grabguivars.py +845 -0
- molSimplify/Scripts/in_b3lyp_usetc.py +141 -0
- molSimplify/Scripts/inparse.py +1673 -0
- molSimplify/Scripts/io.py +1149 -0
- molSimplify/Scripts/isomers.py +415 -0
- molSimplify/Scripts/jobgen.py +247 -0
- molSimplify/Scripts/krr_prep.py +1262 -0
- molSimplify/Scripts/molSimplify_io.py +18 -0
- molSimplify/Scripts/molden2psi4wfn.py +166 -0
- molSimplify/Scripts/namegen.py +32 -0
- molSimplify/Scripts/nn_prep.py +561 -0
- molSimplify/Scripts/oct_check_mols.py +782 -0
- molSimplify/Scripts/periodic_QE.py +97 -0
- molSimplify/Scripts/postmold.py +304 -0
- molSimplify/Scripts/postmwfn.py +709 -0
- molSimplify/Scripts/postparse.py +488 -0
- molSimplify/Scripts/postproc.py +139 -0
- molSimplify/Scripts/qcgen.py +1450 -0
- molSimplify/Scripts/rmsd.py +489 -0
- molSimplify/Scripts/rungen.py +670 -0
- molSimplify/Scripts/structgen.py +3040 -0
- molSimplify/Scripts/tf_nn_prep.py +894 -0
- molSimplify/Scripts/tsgen.py +295 -0
- molSimplify/Scripts/uq_calibration.py +69 -0
- molSimplify/__init__.py +0 -0
- molSimplify/__main__.py +197 -0
- molSimplify/icons/chemdb.png +0 -0
- molSimplify/icons/hjklogo.png +0 -0
- molSimplify/icons/icon.png +0 -0
- molSimplify/icons/logo.png +0 -0
- molSimplify/icons/logo_old.png +0 -0
- molSimplify/icons/petachem.png +0 -0
- molSimplify/icons/petachem2.png +0 -0
- molSimplify/icons/petachem_full.png +0 -0
- molSimplify/icons/pythonlogo.png +0 -0
- molSimplify/icons/sge copy.png +0 -0
- molSimplify/icons/sge.png +0 -0
- molSimplify/icons/slurm.png +0 -0
- molSimplify/icons/wft1.png +0 -0
- molSimplify/icons/wft2.png +0 -0
- molSimplify/icons/wft3.png +0 -0
- molSimplify/ml/__init__.py +0 -0
- molSimplify/ml/kernels.py +36 -0
- molSimplify/ml/layers.py +29 -0
- molSimplify/molscontrol/__init__.py +14 -0
- molSimplify/molscontrol/_version.py +521 -0
- molSimplify/molscontrol/clf_tools.py +144 -0
- molSimplify/molscontrol/data/README.md +21 -0
- molSimplify/molscontrol/data/look_and_say.dat +15 -0
- molSimplify/molscontrol/dynamic_classifier.py +514 -0
- molSimplify/molscontrol/io_tools.py +363 -0
- molSimplify/molscontrol/molscontrol.py +49 -0
- molSimplify/molscontrol/terachem/jobscript_control.sh +31 -0
- molSimplify/molscontrol/terachem/terachem_input +22 -0
- molSimplify/python_krr/X_train_TS.csv +535 -0
- molSimplify/python_krr/__init__.py +0 -0
- molSimplify/python_krr/hat2_X_mean_std.csv +3 -0
- molSimplify/python_krr/hat2_feature_names.csv +1 -0
- molSimplify/python_krr/hat2_y_mean_std.csv +2 -0
- molSimplify/python_krr/hat_X_mean_std.csv +6 -0
- molSimplify/python_krr/hat_feature_names.csv +1 -0
- molSimplify/python_krr/hat_krr_X_train.csv +5205 -0
- molSimplify/python_krr/hat_krr_dual_coef.csv +1 -0
- molSimplify/python_krr/hat_y_mean_std.csv +2 -0
- molSimplify/python_krr/sklearn_models.py +34 -0
- molSimplify/python_krr/y_train_TS.csv +535 -0
- molSimplify/python_nn/ANN.py +198 -0
- molSimplify/python_nn/__init__.py +0 -0
- molSimplify/python_nn/clf_analysis_tool.py +125 -0
- molSimplify/python_nn/dictionary_toolbox.py +49 -0
- molSimplify/python_nn/ensemble_test.py +309 -0
- molSimplify/python_nn/hs_center.csv +26 -0
- molSimplify/python_nn/hs_scale.csv +26 -0
- molSimplify/python_nn/ls_center.csv +26 -0
- molSimplify/python_nn/ls_scale.csv +26 -0
- molSimplify/python_nn/ms_hs_b1.csv +50 -0
- molSimplify/python_nn/ms_hs_b2.csv +50 -0
- molSimplify/python_nn/ms_hs_b3.csv +1 -0
- molSimplify/python_nn/ms_hs_w1.csv +50 -0
- molSimplify/python_nn/ms_hs_w2.csv +50 -0
- molSimplify/python_nn/ms_hs_w3.csv +1 -0
- molSimplify/python_nn/ms_ls_b1.csv +50 -0
- molSimplify/python_nn/ms_ls_b2.csv +50 -0
- molSimplify/python_nn/ms_ls_b3.csv +1 -0
- molSimplify/python_nn/ms_ls_w1.csv +50 -0
- molSimplify/python_nn/ms_ls_w2.csv +50 -0
- molSimplify/python_nn/ms_ls_w3.csv +1 -0
- molSimplify/python_nn/ms_slope_b1.csv +50 -0
- molSimplify/python_nn/ms_slope_b2.csv +50 -0
- molSimplify/python_nn/ms_slope_b3.csv +1 -0
- molSimplify/python_nn/ms_slope_w1.csv +50 -0
- molSimplify/python_nn/ms_slope_w2.csv +50 -0
- molSimplify/python_nn/ms_slope_w3.csv +1 -0
- molSimplify/python_nn/ms_split_b1.csv +50 -0
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70
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2.55040892190083,2.55040892160093,"2.55041574833"
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876
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2.07103674323097,2.07105086938161,"2.09523098557"
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1067
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1068
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1069
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2.15588784557695,2.15588784557695,"1.9510478355"
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1070
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2.14495065016992,2.14495065016992,"2.08918661842"
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1072
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1073
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2.4244885766072,2.42516427308166,"1.92442202918"
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2.09064441877671,2.09069723048955,"2.3735879995"
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2.08162720677025,2.08170830270851,"2.36033022841"
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2.41674701485056,2.41745224627268,"1.92094134691"
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2.06212375930097,2.06388399874331,"2.21504028636"
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2.49559671273798,2.49673154127947,"2.17401279706"
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1079
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2.42602874578675,2.42623280263066,"2.13265916306"
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1080
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2.41215542334959,2.42992567313196,"2.27465111533"
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1081
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2.41133348213808,2.4114821573401,"2.13555775831"
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1082
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2.39660628779502,2.41543210641924,"2.28315891048"
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1083
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2.41441298980716,2.42431075487158,"2.22336414394"
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1084
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2.68395027573347,2.6777116063704,"2.06547146395"
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1085
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2.0635830555699,2.06637365611633,"2.18480645004"
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1086
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2.0618388816444,2.06402937649565,"2.20179411405"
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1087
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2.15830792197659,2.15830792197659,"1.94336916114"
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1088
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1.9298863780695,1.92985420308167,"2.44438028186"
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2.43946025326946,2.44009636552879,"1.93201969564"
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1090
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2.43183273531169,2.43251063401557,"1.92812073903"
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2.21969289276471,2.21955991955423,"2.21568042778"
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2.23859179031356,2.2397344204165,"2.25297981674"
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2.19988452946805,2.1997867333953,"2.4254107417"
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1094
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2.20621400968601,2.20597107939637,"2.31863151701"
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1095
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2.26131511978429,2.26380529260589,"2.20294365742"
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2.52868183483369,2.63088687721137,"2.06314719483"
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2.07155467065601,2.07155467065601,"2.13616436527"
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1098
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2.66856749609737,2.66235521017321,"2.06533956667"
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1099
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2.19112373439764,2.19052838360342,"2.33803531092"
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1100
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2.2018051105092,2.20116357622277,"2.33650052169"
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1101
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2.19467099196148,2.19449305020401,"2.32042966777"
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1102
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2.24297249128856,2.28795934420265,"2.16788477736"
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1103
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2.23685262192595,2.28164225941586,"2.18069965439"
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1104
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2.29397120972656,2.29385446710637,"2.32819528379"
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1.92003930459139,1.92001005048334,"2.4484956446"
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1106
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2.27933971997259,2.27926169962561,"2.33265283316"
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1107
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2.26306402896466,2.26221194515831,"2.2834140249"
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1108
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2.15180401527463,2.15180401527463,"1.94661587907"
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1109
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2.27212457294404,2.27212457294404,"2.08206366075"
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1110
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2.27361592389755,2.27361592389755,"2.08144154374"
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1111
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2.1406067360758,2.139450135773,"2.47161708348"
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1112
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2.25689836506495,2.25689836506495,"2.08871888059"
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2.25208986615802,2.29599894619864,"2.15176332891"
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2.4284581792842,2.43802367705718,"2.22144870722"
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2.14260103740134,2.14260103740134,"1.97376934351"
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2.39167003661738,2.39257829990328,"2.17753393257"
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2.30074763469416,2.30074763469416,"1.97722065082"
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2.53802003933741,2.64732644039218,"2.0645549688"
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1121
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2.06869450882763,2.07206281559128,"2.16426146197"
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2.00961243902231,2.00961243902231,"2.2411938824"
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2.00625964745377,2.00625964745377,"2.26114605135"
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1124
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2.35567420811354,2.37728684878829,"2.30282464571"
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1125
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1126
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2.32518843942133,2.32514610888642,"2.31785201696"
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1127
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2.15789228728154,2.15789228728154,"1.95690926613"
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1128
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2.32518843942133,2.32514610888642,"2.31785201696"
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1129
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2.15662532705516,2.15662532705516,"1.95366255633"
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2.14648152996588,2.14619786915685,"2.32246250776"
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2.38438526425556,2.38571004963379,"2.17585696814"
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2.14864927956909,2.14864927956909,"1.94269974192"
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1177
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2.56898769028575,2.57099744072375,"2.21608425833"
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1449
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2.10614577585,2.10610593553,"2.31376794333"
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1450
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1451
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2.11936472186232,2.11905384497149,"2.32400398198"
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1452
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2.00128861327679,2.00128861327679,"2.0013323158"
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1453
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2.34306194585325,2.34306194585325,"2.34301378252"
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1454
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2.35521486470191,2.35516992817268,"2.35519118753"
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1455
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2.35065445715852,2.3503562490634,"2.3504951084"
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1456
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1457
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2.22910550239348,2.23012403500648,"2.2026079389"
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1458
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2.36020607915452,2.36217438693777,"2.35848747413"
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1459
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2.13201040033728,2.13201040033728,"2.31564522743"
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1460
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2.31855702125579,2.31855702125579,"2.31855702126"
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1461
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2.28113386779451,2.28113386779451,"2.28929924495"
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1462
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2.35678301808014,2.35678301808014,"2.1819565968"
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1463
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2.5851791356947,2.5906349854371,"2.21301578101"
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1464
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2.35053990628174,2.35053990628174,"2.19907937993"
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1465
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2.21237444162255,2.21352037294404,"2.19768059857"
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1466
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2.57683515603036,2.57921424610207,"2.21504737745"
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1467
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2.25428659715022,2.25428659715022,"2.25225085014"
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1468
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2.54074572272042,2.54069835055989,"2.15059189309"
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1469
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2.25671642915379,2.25671642915379,"2.25529643594"
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1470
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2.54423238030225,2.54421130449312,"2.16015480316"
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1471
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2.13141411071838,2.13101370365469,"2.3328959091"
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1472
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2.25230524690105,2.25231012295815,"2.43971346095"
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1473
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2.14269505813914,2.14226661783415,"2.34039196453"
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1474
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1.99746783592658,1.99746783592658,"1.9975433848"
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1475
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2.26345109333486,2.26345109333486,"2.27202570398"
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1476
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2.25545159008014,2.25545159008014,"2.25514903445"
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1477
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2.34205123672537,2.34168805696623,"2.34188176794"
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1478
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2.36259296237999,2.36473512806007,"2.36065901386"
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1479
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2.34722813145949,2.34686816596257,"2.3470514206"
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1480
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2.3647752325584,2.36699466912359,"2.36278347828"
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1481
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2.59624939646141,2.60102284887061,"2.2120456631"
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1482
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2.60457250460589,2.60647047515358,"2.21165204106"
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1483
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2.23840373776237,2.23862257945494,"2.20558141912"
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1484
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2.38101273901528,2.38101273901528,"2.29826301572"
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1485
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2.34248050448824,2.34248050448824,"2.21168166224"
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1486
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2.37764991163546,2.37764991163546,"2.29678623638"
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1487
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2.2338702370277,2.23388456839235,"2.20410312679"
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1488
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2.34600899748814,2.34600899748814,"2.20666550381"
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1489
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2.53104575548985,2.53098383410535,"2.13014862408"
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1490
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2.24920459194163,2.24920459194163,"2.24713921637"
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1491
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2.53677382752037,2.53672096440113,"2.1403476655"
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1492
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2.2517979600242,2.2517979600242,"2.24938627618"
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1493
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2.2444358284761,2.2444766828875,"2.4348792339"
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1494
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2.19962526880007,2.19962605460048,"2.43202124008"
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1495
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2.01394952602085,2.01394952602085,"2.0139439482"
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1496
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2.01834996441926,2.01834996441926,"2.01835245076"
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1497
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2.22672095002475,2.22457557093112,"2.20096810129"
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1498
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2.19650032506524,2.19649898079722,"2.41141475941"
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1499
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2.35161168774878,2.35342837265228,"2.35047864159"
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1500
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2.33633661671802,2.3359724564071,"2.33615880102"
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1501
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2.32939184294464,2.32903351805908,"2.32922868655"
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1502
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2.62515761286749,2.62760203755494,"2.20921184555"
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1503
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2.00163646953424,2.00163646953424,"2.00219123108"
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1504
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2.61442658921622,2.61646993561536,"2.21048243314"
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1505
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2.12887942769644,2.12887942769644,"2.31563159257"
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1506
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2.37463970730281,2.37463970730281,"2.29522896926"
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1507
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2.58672226658615,2.58681541098954,"2.300145167"
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1508
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2.5886708058175,2.58866751462856,"2.2985753328"
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1509
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2.21029489502039,2.21028751600136,"2.27781809595"
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1510
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2.25266146582299,2.25273481805809,"2.25673939584"
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1511
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2.24153608021771,2.24158269746546,"2.26249026414"
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1512
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2.60883984240082,2.60852712674496,"2.2797117935"
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1513
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2.61844539059236,2.61808913184259,"2.27740880004"
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1514
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2.57884416421186,2.57883565539447,"2.30238369195"
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1515
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2.57562261389121,2.57569061672819,"2.30416961261"
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1516
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2.24209667072949,2.24531981191025,"2.50324372712"
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1517
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2.49060418103505,2.49111876150712,"2.15790570169"
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1518
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2.11511731672356,2.11824725780112,"1.9768618807"
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1519
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2.11245302150197,2.11546942934493,"1.97329158987"
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1520
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2.62437140278513,2.62384849187469,"2.27560385889"
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1521
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2.5422410491939,2.54248900126905,"2.31089492207"
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1522
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2.55750777356204,2.55768519905313,"2.30758807357"
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1523
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2.24969226775421,2.25361508848757,"2.48782074097"
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1524
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2.24600159402221,2.24958888630128,"2.4954855842"
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1525
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2.70485363974335,2.70511476250584,"2.0826301383"
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1526
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2.70304173928188,2.70339172282136,"2.08267340276"
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1527
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2.66994199860585,2.67007051237767,"2.08921866458"
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1528
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2.50232397476616,2.5024031172156,"2.16635566647"
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1529
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2.12061293246814,2.12413049376714,"1.98422877948"
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1530
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2.11799588875832,2.12102796154908,"1.98050840093"
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1531
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2.4663715381774,2.46634703240083,"2.18518068392"
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1532
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2.47497164859639,2.47483446061123,"2.18105263973"
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1533
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2.30818188035423,2.30156414822335,"2.33668352471"
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1534
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2.23526280958005,2.23760531116131,"2.51764764266"
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1535
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2.30877669212344,2.30200136053689,"2.34896464663"
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1536
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2.30917132872378,2.30214412075754,"2.34518714884"
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1537
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2.70322243118091,2.70309830946837,"2.0832714179"
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1538
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2.53785211156698,2.53856343487598,"2.13761857396"
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1539
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2.63069805257855,2.63051584640986,"2.272481019"
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1540
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2.10594471324412,2.1067095483033,"1.96344062282"
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1541
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2.48941088506624,2.48962543904614,"2.17476024324"
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1542
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2.23821954550811,2.24102547521758,"2.51176240367"
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1543
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2.52125470142407,2.52169000272304,"2.14726617141"
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1544
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2.2370806031376,2.23970971056318,"2.51413538331"
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1545
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2.30844022497938,2.30164688579731,"2.34289658625"
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1546
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2.3090251503464,2.30208090713076,"2.33896613774"
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1547
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2.68527817133628,2.68521813922835,"2.08617287902"
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1548
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2.23980571539918,2.24280487153345,"2.50819819808"
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1549
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2.10981516833338,2.11278024863311,"1.96988015434"
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1550
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2.10734194461319,2.11015434170413,"1.96660096568"
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1551
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2.47891258546168,2.47913533827952,"2.16119953516"
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1552
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2.49604050019568,2.49620488500363,"2.17292965937"
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1553
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2.49274482883089,2.49340006117863,"2.17391719414"
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1554
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2.62779878874481,2.62747626990646,"2.2739904259"
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2.26975489440788,2.26969920393511,"2.24718818644"
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2.26191099731211,2.26190307014966,"2.25173268036"
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2.7011091956072,2.70131448891571,"2.08294408214"
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1558
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2.30825839878792,2.30195271464282,"2.33332904039"
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1559
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2.69622425444482,2.6962865378425,"2.08410044571"
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1560
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2.50171280956075,2.50182923130283,"2.15467663335"
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1561
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2.52125470142407,2.52169000272304,"2.14726617141"
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1562
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2.30742494990978,2.30140304012218,"2.3309921916"
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1563
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2.27668084655703,2.27673090482798,"2.2424884333"
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1564
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2.59544435171751,2.59517098747383,"2.28247718539"
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1565
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2.57505080087919,2.57480567028796,"2.28607021636"
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1566
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2.59139454276334,2.59135083629354,"2.29691995676"
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1567
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2.22776817225945,2.22775329926163,"2.26940833486"
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1568
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2.51290563070983,2.5129926046768,"2.15083902552"
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1569
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2.4830539389023,2.4831462101934,"2.17835469894"
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1570
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2.16931149041953,2.16932827861493,"2.30341656493"
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1571
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2.18717936231048,2.18990839484311,"2.28357270343"
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1572
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2.16236850952466,2.16238281809852,"2.31941739126"
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1573
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2.26726953337737,2.26591649465984,"2.15454693783"
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1574
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2.15325553710723,2.1533186384796,"2.34225481231"
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1575
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2.1567903397738,2.15682968779779,"2.33225484954"
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1576
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2.21224456881078,2.21592407293067,"2.23606201567"
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1577
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2.19829743873641,2.20143229771902,"2.26210227825"
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