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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8
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9
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10
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11
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51.36035,101.898,140.8565,115.203,179,360,350,198,8.5,16,23,20,39,85,89,59,3.18525,6.9608,8.1969,5.9998,21.5136,30.272,9.68,0,66,32,2,0,3,4,2,0,6,8,2,0,0.8067,1.0804,0.2738,0,7.87205,11.628,17.69125,18.979,42.5,63,67,37,1.5,2.5,3,2.5,7,10,6.5,0.5777,0.86625,1.15145,0.9936,11.8336,15.136,0,0,64,16,0,0,2,0,0,4,4,0,0,0.5329,0.5402,0,0,3.5344,36.378,48.3912,22.654,729,1215,729,540,11,5,102,96,72,1.5876,5.5944,6.615,3.843,192.3095,397.64,728.5594,1104.252,1351,3278,3850,3526,30,60,106,160,166,438,642,730,11.1849,29.432,47.1456,58.519,0.245,1.33,1.61,0.5,7,14,-1.5,-1.5,0.5,-0.01,0.36,0.97,2.48,0,0,14,0,0,2,0,0,0.72,0,0,-8.07,-5.06,-2.65,117,270,115,19,50,18,3.12,8.61,3.25,2,4
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12
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61.57885,129.0555,185.6175,161.689,223,486,546,235,10,20,29,28,49,114,137,81,3.8318,8.9936,11.5133,7.8054,18.3361,17.544,0,0,100,96,0,0,2,2,0,0,2,2,0,0,1.1258,1.1242,0,0,10.5376,16.524,30.78,18.132,56.5,90,105,36,2,4,2.5,4,12,16,7,0.5477,1.1396,1.6872,0.83635,6.5025,8.772,0,0,36,48,0,0,1,0,0,1,1,0,0,0.5929,0.5621,0,0,2.4025,25.854,37.138,29.45,625,975,1400,700,8,8,84,96,96,1.9321,6.3384,8.34,6.3384,198.9046,379.995,676.6482,1045.3116,1471,3306,5156,5494,29,60,104,152,164,436,660,728,14.0989,35.1608,57.0332,73.9524,1.38,3.46,2.325,3,16,13.5,-2,0,1.5,-0.06,0.68,0.73,-0.89,0,0,-2,0,0,0,0,0,0.04,0,0,-7.38,-11.56,-6.6,111,144,172,22,32,32,3.78,5.12,6.56,2,6
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13
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42.1451,78.336,99.77,98.373,167,306,290,180,6.5,12,16,17,28,64,76,56,2.66865,5.5132,6.3608,5.1451,21.5136,30.272,9.68,0,66,32,2,0,3,4,2,0,6,8,2,0,0.8067,1.0804,0.2738,0,7.87205,12.138,14.44,10.564,42.5,66,49,28,1.5,2,1.5,2.5,6.5,8,5,0.5777,0.85855,0.855,0.56625,11.8336,15.136,0,0,64,16,0,0,2,0,0,4,4,0,0,0.5329,0.5402,0,0,3.5344,36.378,49.1432,17.86,729,1215,756,378,11,4,102,90,48,1.5876,5.5944,6.5898,2.8728,173.879,350.516,647.8904,1074.444,1327,3170,3784,3244,26,52,92,152,144,394,596,640,10.1517,26.5368,43.423,54.7224,0.045,1.33,1.085,0,7,6.5,-1,0,0.5,0,0.36,0.37,2.48,0,0,14,0,0,2,0,0,0.72,0,0,-8.07,-5.46,-1.98,117,269,94,19,51,16,3.12,8.63,2.76,3,5
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14
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43.73385,84.7,104.61,98.373,150,274,291,180,7,13,17,17,30,67,77,56,2.5091,5.4913,6.4977,5.1451,36.7666,64.668,82.173,33.66,124,204,120,36,6,10,14,6,24,44,26,6,2.159,4.0194,3.6722,1.7094,10.5376,15.32,14.44,10.564,56.5,50,49,28,2,2,1.5,4,8,8,5,0.5477,0.8476,0.855,0.56625,6.5025,7.752,6.5025,16.83,36,42,36,18,1,1,3,1,2,4,3,0.5929,0.5775,0.5929,0.8547,3.3489,30.5244,39.6378,36.051,676,1014,1092,988,8,8,84,96,144,1.5625,5.7,6.6,6.7,237.883,489.1208,848.3248,1002.7696,1472,3392,4510,5220,39,78,136,154,214,510,660,826,15.2167,38.4602,58.2108,70.671,1.73,1.33,1.085,8,7,6.5,0,0,0.5,0.34,0.36,0.37,-0.49,0,1.05,-1,0,15,-1,-3,0,0.02,0,1.2,-5.7,-7.02,-5.06,117,166,170,22,32,24,2.94,4.72,4.64,2,1
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15
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19.92485,23.908,4.84,0,83,64,1,0,2.5,3,1,0,4,5,1,0,0.96625,1.1023,0.1369,0,57.2036,118.983,171.695,126.632,212,456,512,110,9,18,26,22,44,102,122,50,3.4521,8.085,10.305,5.3206,9.16805,11.954,0,0,50,32,0,0,1.5,0,0,2.5,2.5,0,0,0.5629,0.55115,0,0,11.8336,17.544,32.68,15.136,64,96,112,16,2,4,2,4,12,16,4,0.5329,1.1242,1.6644,0.5402,3.3489,36.1425,51.6792,69.54,676,1196,1508,1456,11,16,102,162,192,1.5625,5.525,9.5375,11.4,272.013,596.033,1124.2104,1572.92,1690,4344,6826,7792,42,90,158,230,248,676,1118,1358,17.3034,45.5946,76.8478,100.3334,0.795,0,0,6,0,0,1,0,0,0.38,0,0,1.78,4.26,2.48,4,18,14,-2,0,2,-0.08,0.64,0.72,-8.77,-8.11,-8.72,110,228,360,19,39,64,3.08,6.12,10.88,2,5
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16
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61.57885,129.0555,185.6175,161.689,223,486,546,235,10,20,29,28,49,114,137,81,3.8318,8.9936,11.5133,7.8054,21.5136,30.272,9.68,0,66,32,2,0,3,4,2,0,6,8,2,0,0.8067,1.0804,0.2738,0,10.5376,16.524,30.78,18.132,56.5,90,105,36,2,4,2.5,4,12,16,7,0.5477,1.1396,1.6872,0.83635,11.8336,15.136,0,0,64,16,0,0,2,0,0,4,4,0,0,0.5329,0.5402,0,0,3.5344,38.0512,52.264,35.72,729,1269,864,756,12,8,108,120,96,1.5876,5.544,7.6104,5.7456,212.7465,455.3014,855.731,1332.978,1439,3638,4668,4502,33,68,120,192,188,516,824,968,12.478,33.3968,55.4756,71.374,1.38,3.46,2.325,3,16,13.5,-2,0,1.5,-0.06,0.68,0.73,2.48,0,0,14,0,0,2,0,0,0.72,0,0,-8.96,-5.24,-3.96,115,292,188,18,52,32,3.16,9.08,5.52,3,1
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17
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46.9851,91.8255,126.934,80.146,168,330,316,73,7.5,14,20,14,34,73,74,28,2.80555,6.0522,6.9886,3.515,65.9541,139.128,199.54,196.746,234,516,580,360,11,22,32,34,54,126,152,112,4.2115,9.9022,12.7216,10.2902,9.16805,12.648,19.59125,15.983,50,69,74,17,1.5,2.5,2.5,2.5,7,10,3.5,0.5629,0.85085,1.12865,0.69745,9.2416,15.504,28.88,21.128,49,84,98,56,2,4,3,4,12,16,10,0.5625,1.155,1.71,1.1325,2.7556,30.129,47.3764,83.083,576,1008,1608,1824,11,21,102,192,264,1.6129,5.715,10.7315,15.4559,360.5422,800.421,1420.9008,1974.82,1848,4740,7636,9914,60,128,220,316,348,918,1468,1982,24.07,63.1432,103.2008,142.5092,0.645,2.13,1.765,1.5,9,14.5,-1.5,-1.5,1,-0.03,0.32,0.96,0.98,2.66,2.17,2,14,13,-2,0,1,-0.04,0.72,0.74,-8.19,-10.28,-15.19,102,197,428,19,34,82,3.12,5.52,14.5,3,4
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18
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18.3361,17.544,0,0,100,96,0,0,2,2,0,0,2,2,0,0,1.1258,1.1242,0,0,65.9541,139.128,199.54,196.746,234,516,580,360,11,22,32,34,54,126,152,112,4.2115,9.9022,12.7216,10.2902,6.5025,8.772,0,0,36,48,0,0,1,0,0,1,1,0,0,0.5929,0.5621,0,0,9.2416,15.504,28.88,21.128,49,84,98,56,2,4,3,4,12,16,10,0.5625,1.155,1.71,1.1325,2.4025,26.753,42.284,58.9,625,1000,1600,1400,10,16,96,156,192,1.9321,6.3106,10.5918,12.6768,302.8911,645.106,1130.6642,1687.3696,1761,4256,6852,8496,49,104,178,268,282,752,1196,1552,21.0297,54.4784,89.2458,124.2156,-0.89,0,0,-2,0,0,0,0,0,0.04,0,0,0.98,2.66,2.17,2,14,13,-2,0,1,-0.04,0.72,0.74,-7.96,-11.78,-13.2,110,186,344,20,34,64,3.8,6.28,13.12,2,2
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19
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51.36035,101.898,140.8565,115.203,179,360,350,198,8.5,16,23,20,39,85,89,59,3.18525,6.9608,8.1969,5.9998,21.5136,30.272,9.68,0,66,32,2,0,3,4,2,0,6,8,2,0,0.8067,1.0804,0.2738,0,7.87205,11.628,17.69125,18.979,42.5,63,67,37,1.5,2.5,3,2.5,7,10,6.5,0.5777,0.86625,1.15145,0.9936,11.8336,15.136,0,0,64,16,0,0,2,0,0,4,4,0,0,0.5329,0.5402,0,0,3.3489,35.4105,47.1042,22.0515,676,1170,702,520,11,5,102,96,72,1.5625,5.55,6.5625,3.8125,192.124,395.705,725.9854,1103.047,1298,3188,3796,3486,30,60,106,160,166,438,642,730,11.1598,29.3432,47.0406,58.458,0.245,1.33,1.61,0.5,7,14,-1.5,-1.5,0.5,-0.01,0.36,0.97,2.48,0,0,14,0,0,2,0,0,0.72,0,0,-8.37,-5.61,-2.9,111,259,110,19,50,18,3.06,8.5,3.2,2,1
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20
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77
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79
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80
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81
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82
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83
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84
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85
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102
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106
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109
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110
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111
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112
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113
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114
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115
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116
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57.2036,118.983,171.695,126.632,212,456,512,110,9,18,26,22,44,102,122,50,3.4521,8.085,10.305,5.3206,57.2036,118.983,171.695,126.632,212,456,512,110,9,18,26,22,44,102,122,50,3.4521,8.085,10.305,5.3206,11.8336,17.544,32.68,15.136,64,96,112,16,2,4,2,4,12,16,4,0.5329,1.1242,1.6644,0.5402,11.8336,17.544,32.68,15.136,64,96,112,16,2,4,2,4,12,16,4,0.5329,1.1242,1.6644,0.5402,3.3489,37.7712,55.998,104.31,676,1248,1872,2184,12,24,108,216,288,1.5625,5.475,11.55,17.1,346.5705,789.4404,1497.174,2021.052,1948,5232,8736,10788,55,120,210,300,330,900,1530,1980,22.2751,59.46,100.917,133.5756,1.78,4.26,2.48,4,18,14,-2,0,2,-0.08,0.64,0.72,1.78,4.26,2.48,4,18,14,-2,0,2,-0.08,0.64,0.72,-9.66,-8.64,-13.08,108,240,540,18,36,96,3.12,5.76,16.32,3,6
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117
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118
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150
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167
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169
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170
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171
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174
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176
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