PyPI - molSimplify - Versions diffs - 1.7.4__py3-none-any.whl - Mend

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.

Files changed (651) hide show

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
molSimplify/python_nn/ms_split_b2.csv +50 -0
molSimplify/python_nn/ms_split_b3.csv +1 -0
molSimplify/python_nn/ms_split_w1.csv +50 -0
molSimplify/python_nn/ms_split_w2.csv +50 -0
molSimplify/python_nn/ms_split_w3.csv +1 -0
molSimplify/python_nn/slope_center.csv +25 -0
molSimplify/python_nn/slope_scale.csv +25 -0
molSimplify/python_nn/split_center.csv +26 -0
molSimplify/python_nn/split_scale.csv +26 -0
molSimplify/python_nn/tf_ANN.py +762 -0
molSimplify/python_nn/train_data.csv +1211 -0
molSimplify/tf_nn/__init__.py +0 -0
molSimplify/tf_nn/geo_static_clf/geo_static_clf_model.h5 +0 -0
molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_name.csv +1591 -0
molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_x.csv +2790 -0
molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_y.csv +2790 -0
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molSimplify/python_krr/hat2_feature_names.csv ADDED Viewed

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molSimplify/python_krr/hat2_y_mean_std.csv ADDED Viewed

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