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
  1. docs/source/conf.py +224 -0
  2. molSimplify/Classes/__init__.py +6 -0
  3. molSimplify/Classes/atom3D.py +235 -0
  4. molSimplify/Classes/dft_obs.py +130 -0
  5. molSimplify/Classes/globalvars.py +827 -0
  6. molSimplify/Classes/helpers.py +161 -0
  7. molSimplify/Classes/ligand.py +2330 -0
  8. molSimplify/Classes/mGUI.py +2493 -0
  9. molSimplify/Classes/mWidgets.py +438 -0
  10. molSimplify/Classes/miniGUI.py +41 -0
  11. molSimplify/Classes/mol2D.py +260 -0
  12. molSimplify/Classes/mol3D.py +5846 -0
  13. molSimplify/Classes/monomer3D.py +253 -0
  14. molSimplify/Classes/partialcharges.py +226 -0
  15. molSimplify/Classes/protein3D.py +1178 -0
  16. molSimplify/Classes/rundiag.py +151 -0
  17. molSimplify/Data/ML.dat +212 -0
  18. molSimplify/Data/MLS_FSR_for_inter.dat +23 -0
  19. molSimplify/Data/MLS_FSR_for_inter2.dat +23 -0
  20. molSimplify/Data/MLS_angle_for_click.dat +8 -0
  21. molSimplify/Data/MLS_angle_for_inter.dat +23 -0
  22. molSimplify/Data/MLS_angle_for_inter2.dat +48 -0
  23. molSimplify/Data/MLS_angle_for_intra.dat +10 -0
  24. molSimplify/Data/MLS_angle_for_intra2.dat +6 -0
  25. molSimplify/Data/MLS_angle_for_oa.dat +18 -0
  26. molSimplify/Data/ML_FSR_for_inter.dat +112 -0
  27. molSimplify/Data/ML_FSR_for_inter2.dat +110 -0
  28. molSimplify/Data/ML_bond_for_cat.dat +8 -0
  29. molSimplify/Data/ML_bond_for_click.dat +8 -0
  30. molSimplify/Data/ML_bond_for_inter.dat +48 -0
  31. molSimplify/Data/ML_bond_for_inter2.dat +48 -0
  32. molSimplify/Data/ML_bond_for_intra.dat +10 -0
  33. molSimplify/Data/ML_bond_for_intra2.dat +6 -0
  34. molSimplify/Data/ML_bond_for_oa.dat +18 -0
  35. molSimplify/Data/bp1.dat +21 -0
  36. molSimplify/Data/li.dat +3 -0
  37. molSimplify/Data/no.dat +2 -0
  38. molSimplify/Data/oct.dat +7 -0
  39. molSimplify/Data/pbp.dat +8 -0
  40. molSimplify/Data/spy.dat +6 -0
  41. molSimplify/Data/sqap.dat +9 -0
  42. molSimplify/Data/sqp.dat +5 -0
  43. molSimplify/Data/tbp.dat +6 -0
  44. molSimplify/Data/tdhd.dat +9 -0
  45. molSimplify/Data/thd.dat +5 -0
  46. molSimplify/Data/tpl.dat +4 -0
  47. molSimplify/Data/tpr.dat +7 -0
  48. molSimplify/Informatics/HFXsensitivity/__init__.py +0 -0
  49. molSimplify/Informatics/HFXsensitivity/measure_HFX_sensitivity_oxo_hat_reb_rel.py +443 -0
  50. molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py +346 -0
  51. molSimplify/Informatics/MOF/Linker_rotation.py +179 -0
  52. molSimplify/Informatics/MOF/MOF_descriptors.py +1299 -0
  53. molSimplify/Informatics/MOF/MOF_descriptors_alternate_functional.py +589 -0
  54. molSimplify/Informatics/MOF/MOF_functionalizer.py +1648 -0
  55. molSimplify/Informatics/MOF/PBC_functions.py +1347 -0
  56. molSimplify/Informatics/MOF/__init__.py +0 -0
  57. molSimplify/Informatics/MOF/atomic.py +267 -0
  58. molSimplify/Informatics/MOF/cluster_extraction.py +388 -0
  59. molSimplify/Informatics/MOF/fragment_MOFs_for_pormake.py +895 -0
  60. molSimplify/Informatics/MOF/monofunctionalized_BDC/index_information.py +10 -0
  61. molSimplify/Informatics/Mol2Parser.py +46 -0
  62. molSimplify/Informatics/RACassemble.py +408 -0
  63. molSimplify/Informatics/__init__.py +0 -0
  64. molSimplify/Informatics/active_learning/__init__.py +0 -0
  65. molSimplify/Informatics/active_learning/expected_improvement.py +269 -0
  66. molSimplify/Informatics/autocorrelation.py +1930 -0
  67. molSimplify/Informatics/clean_autocorrelation.py +778 -0
  68. molSimplify/Informatics/coulomb_analyze.py +67 -0
  69. molSimplify/Informatics/decoration_manager.py +193 -0
  70. molSimplify/Informatics/geo_analyze.py +88 -0
  71. molSimplify/Informatics/geometrics.py +56 -0
  72. molSimplify/Informatics/graph_analyze.py +163 -0
  73. molSimplify/Informatics/graph_racs.py +288 -0
  74. molSimplify/Informatics/jupyter_vis.py +172 -0
  75. molSimplify/Informatics/lacRACAssemble.py +2192 -0
  76. molSimplify/Informatics/lacRACAssemble_bisdithiolenes.py +236 -0
  77. molSimplify/Informatics/misc_descriptors.py +198 -0
  78. molSimplify/Informatics/organic_fingerprints.py +61 -0
  79. molSimplify/Informatics/partialcharges.py +345 -0
  80. molSimplify/Informatics/protein/activesite.py +53 -0
  81. molSimplify/Informatics/protein/pymol_add_hs.py +33 -0
  82. molSimplify/Informatics/rac155_geo.py +48 -0
  83. molSimplify/Ligands/(1_methylbenzimidazol_2_yl)pyridine.xyz +45 -0
  84. molSimplify/Ligands/1-4-dimethyl-1-2-3-triazole.xyz +15 -0
  85. molSimplify/Ligands/12crown4.mol +62 -0
  86. molSimplify/Ligands/Antipyrine.mol +58 -0
  87. molSimplify/Ligands/BPAbipy.mol +106 -0
  88. molSimplify/Ligands/Hpyrrole.mol +26 -0
  89. molSimplify/Ligands/N-quinolinylbutyramidate.xyz +31 -0
  90. molSimplify/Ligands/N-quinolinylmethylmethinylacetamidate.xyz +30 -0
  91. molSimplify/Ligands/NMe2_-1.xyz +11 -0
  92. molSimplify/Ligands/PCy3.mol +111 -0
  93. molSimplify/Ligands/PMe3.xyz +15 -0
  94. molSimplify/Ligands/PPh3.mol +76 -0
  95. molSimplify/Ligands/Propyphenazone.mol +77 -0
  96. molSimplify/Ligands/acac.mol +33 -0
  97. molSimplify/Ligands/acacen.mol +76 -0
  98. molSimplify/Ligands/acetate.smi +1 -0
  99. molSimplify/Ligands/acetate.xyz +9 -0
  100. molSimplify/Ligands/aceticacidbipyridine.mol +70 -0
  101. molSimplify/Ligands/acetonitrile.mol +17 -0
  102. molSimplify/Ligands/alanine.mol +30 -0
  103. molSimplify/Ligands/alphabetizer.py +21 -0
  104. molSimplify/Ligands/amine.mol +11 -0
  105. molSimplify/Ligands/ammonia.mol +12 -0
  106. molSimplify/Ligands/arginine.mol +58 -0
  107. molSimplify/Ligands/asparagine.mol +38 -0
  108. molSimplify/Ligands/aspartic_acid.mol +35 -0
  109. molSimplify/Ligands/azide.mol +11 -0
  110. molSimplify/Ligands/benzene.mol +28 -0
  111. molSimplify/Ligands/benzene_pi.mol +30 -0
  112. molSimplify/Ligands/benzenedithiol.mol +30 -0
  113. molSimplify/Ligands/benzenethiol.mol +30 -0
  114. molSimplify/Ligands/benzylisocy.mol +38 -0
  115. molSimplify/Ligands/bidiazine.mol +42 -0
  116. molSimplify/Ligands/bidiazole.mol +38 -0
  117. molSimplify/Ligands/bifuran.mol +38 -0
  118. molSimplify/Ligands/bihydrodiazine.mol +58 -0
  119. molSimplify/Ligands/bihydrodiazole.mol +46 -0
  120. molSimplify/Ligands/bihydrooxazine.mol +54 -0
  121. molSimplify/Ligands/bihydrooxazole.mol +42 -0
  122. molSimplify/Ligands/bihydrothiazine.mol +54 -0
  123. molSimplify/Ligands/bihydrothiazole.mol +42 -0
  124. molSimplify/Ligands/biimidazole.mol +38 -0
  125. molSimplify/Ligands/bioxazole.mol +34 -0
  126. molSimplify/Ligands/bipy.mol +46 -0
  127. molSimplify/Ligands/bipyrazine.xyz +20 -0
  128. molSimplify/Ligands/bipyrimidine.mol +42 -0
  129. molSimplify/Ligands/bipyrrole.mol +42 -0
  130. molSimplify/Ligands/bisnapthyridylpyridine.mol +111 -0
  131. molSimplify/Ligands/bithiazole.mol +34 -0
  132. molSimplify/Ligands/bromide.mol +7 -0
  133. molSimplify/Ligands/bromide.smi +1 -0
  134. molSimplify/Ligands/c2.mol +9 -0
  135. molSimplify/Ligands/caprolactone.mol +41 -0
  136. molSimplify/Ligands/carbonyl.mol +8 -0
  137. molSimplify/Ligands/carboxyl.mol +13 -0
  138. molSimplify/Ligands/cat.mol +30 -0
  139. molSimplify/Ligands/chloride.mol +7 -0
  140. molSimplify/Ligands/chloride.smi +1 -0
  141. molSimplify/Ligands/chloropyridine.mol +27 -0
  142. molSimplify/Ligands/co2.mol +10 -0
  143. molSimplify/Ligands/corrolazine.mol +72 -0
  144. molSimplify/Ligands/cs.mol +8 -0
  145. molSimplify/Ligands/cyanate.xyz +5 -0
  146. molSimplify/Ligands/cyanide.mol +9 -0
  147. molSimplify/Ligands/cyanoaceticporphyrin.mol +114 -0
  148. molSimplify/Ligands/cyanopyridine.mol +29 -0
  149. molSimplify/Ligands/cyclam.mol +81 -0
  150. molSimplify/Ligands/cyclen.mol +69 -0
  151. molSimplify/Ligands/cyclopentadienyl.mol +26 -0
  152. molSimplify/Ligands/cysteine.mol +32 -0
  153. molSimplify/Ligands/diaminomethyl.mol +19 -0
  154. molSimplify/Ligands/diazine.mol +25 -0
  155. molSimplify/Ligands/diazole.mol +23 -0
  156. molSimplify/Ligands/dicyanamide.mol +15 -0
  157. molSimplify/Ligands/dihydrofuran.mol +27 -0
  158. molSimplify/Ligands/dmap.xyz +35 -0
  159. molSimplify/Ligands/dmf.mol +28 -0
  160. molSimplify/Ligands/dmi.mol +41 -0
  161. molSimplify/Ligands/dmpe.mol +52 -0
  162. molSimplify/Ligands/dpmu.mol +47 -0
  163. molSimplify/Ligands/dppe.mol +112 -0
  164. molSimplify/Ligands/edta.mol +69 -0
  165. molSimplify/Ligands/en.mol +28 -0
  166. molSimplify/Ligands/ethanethiol.mol +21 -0
  167. molSimplify/Ligands/ethanolamine.mol +26 -0
  168. molSimplify/Ligands/ethbipy.mol +70 -0
  169. molSimplify/Ligands/ethyl.mol +19 -0
  170. molSimplify/Ligands/ethylamine.mol +24 -0
  171. molSimplify/Ligands/ethylene.mol +16 -0
  172. molSimplify/Ligands/ethylesteracac.mol +57 -0
  173. molSimplify/Ligands/fluoride.mol +7 -0
  174. molSimplify/Ligands/fluoride.smi +1 -0
  175. molSimplify/Ligands/formaldehyde.mol +12 -0
  176. molSimplify/Ligands/formamidate.xyz +8 -0
  177. molSimplify/Ligands/formate.xyz +6 -0
  178. molSimplify/Ligands/furan.mol +23 -0
  179. molSimplify/Ligands/glutamic_acid.mol +42 -0
  180. molSimplify/Ligands/glutamine.mol +44 -0
  181. molSimplify/Ligands/glycinate.mol +23 -0
  182. molSimplify/Ligands/glycine.mol +24 -0
  183. molSimplify/Ligands/h2s.mol +10 -0
  184. molSimplify/Ligands/helium.mol +6 -0
  185. molSimplify/Ligands/histidine.mol +45 -0
  186. molSimplify/Ligands/hmpa.mol +62 -0
  187. molSimplify/Ligands/hs-.mol +9 -0
  188. molSimplify/Ligands/hydride.mol +7 -0
  189. molSimplify/Ligands/hydrocarboxyacetylide.xyz +8 -0
  190. molSimplify/Ligands/hydrocyanide.mol +10 -0
  191. molSimplify/Ligands/hydrodiazine.mol +33 -0
  192. molSimplify/Ligands/hydrodiazole.mol +27 -0
  193. molSimplify/Ligands/hydrogensulfide.mol +10 -0
  194. molSimplify/Ligands/hydroisocyanide.mol +11 -0
  195. molSimplify/Ligands/hydrooxazine.mol +31 -0
  196. molSimplify/Ligands/hydrooxazole.mol +25 -0
  197. molSimplify/Ligands/hydrothiazine.mol +31 -0
  198. molSimplify/Ligands/hydrothiazole.mol +25 -0
  199. molSimplify/Ligands/hydroxyl.mol +9 -0
  200. molSimplify/Ligands/imidazole.mol +23 -0
  201. molSimplify/Ligands/imidazolidinone.mol +29 -0
  202. molSimplify/Ligands/imine.mol +13 -0
  203. molSimplify/Ligands/iminodiacetic.mol +33 -0
  204. molSimplify/Ligands/iodide.mol +7 -0
  205. molSimplify/Ligands/iodobenzene.xyz +14 -0
  206. molSimplify/Ligands/isoleucine.mol +48 -0
  207. molSimplify/Ligands/isothiocyanate.mol +11 -0
  208. molSimplify/Ligands/leucine.mol +48 -0
  209. molSimplify/Ligands/ligands.dict +257 -0
  210. molSimplify/Ligands/lysine.mol +54 -0
  211. molSimplify/Ligands/mebenzenedithiol.mol +36 -0
  212. molSimplify/Ligands/mebim_py.xyz +29 -0
  213. molSimplify/Ligands/mebim_pz.xyz +28 -0
  214. molSimplify/Ligands/mebipy.mol +58 -0
  215. molSimplify/Ligands/mecat.mol +36 -0
  216. molSimplify/Ligands/methanal.mol +11 -0
  217. molSimplify/Ligands/methanethiol.mol +15 -0
  218. molSimplify/Ligands/methanol.mol +16 -0
  219. molSimplify/Ligands/methionine.mol +44 -0
  220. molSimplify/Ligands/methyl.mol +13 -0
  221. molSimplify/Ligands/methylacetylide.xyz +8 -0
  222. molSimplify/Ligands/methylamine.mol +19 -0
  223. molSimplify/Ligands/methylazide.xyz +9 -0
  224. molSimplify/Ligands/methylisocy.mol +17 -0
  225. molSimplify/Ligands/methylpyridine.mol +33 -0
  226. molSimplify/Ligands/n2.mol +8 -0
  227. molSimplify/Ligands/n4py.xyz +51 -0
  228. molSimplify/Ligands/nch.mol +10 -0
  229. molSimplify/Ligands/nco-.mol +11 -0
  230. molSimplify/Ligands/nethanolamine.mol +26 -0
  231. molSimplify/Ligands/nitrate.mol +14 -0
  232. molSimplify/Ligands/nitrite.mol +11 -0
  233. molSimplify/Ligands/nitro.mol +11 -0
  234. molSimplify/Ligands/nitrobipy.mol +54 -0
  235. molSimplify/Ligands/nitroso.mol +8 -0
  236. molSimplify/Ligands/nme3.mol +30 -0
  237. molSimplify/Ligands/no-.mol +10 -0
  238. molSimplify/Ligands/no2-.mol +11 -0
  239. molSimplify/Ligands/noxygen.mol +8 -0
  240. molSimplify/Ligands/ns-.mol +10 -0
  241. molSimplify/Ligands/o-pyridylbenzene.xyz +23 -0
  242. molSimplify/Ligands/o-pyridylphenylanion.xyz +22 -0
  243. molSimplify/Ligands/o2-.mol +9 -0
  244. molSimplify/Ligands/o2.xyz +4 -0
  245. molSimplify/Ligands/och2.mol +12 -0
  246. molSimplify/Ligands/oethanolamine.mol +26 -0
  247. molSimplify/Ligands/ome2.mol +22 -0
  248. molSimplify/Ligands/ooh.xyz +5 -0
  249. molSimplify/Ligands/oxalate.mol +17 -0
  250. molSimplify/Ligands/oxalate.smi +1 -0
  251. molSimplify/Ligands/oxygen.mol +7 -0
  252. molSimplify/Ligands/pentacyanocyclopentadienide.mol +36 -0
  253. molSimplify/Ligands/ph2-.mol +11 -0
  254. molSimplify/Ligands/ph3.mol +12 -0
  255. molSimplify/Ligands/phen.mol +51 -0
  256. molSimplify/Ligands/phenacac.mol +63 -0
  257. molSimplify/Ligands/phenalalanine.mol +51 -0
  258. molSimplify/Ligands/phendione.mol +51 -0
  259. molSimplify/Ligands/phenphen.mol +75 -0
  260. molSimplify/Ligands/phenylbenzoxazole.mol +54 -0
  261. molSimplify/Ligands/phenylcyc.mol +99 -0
  262. molSimplify/Ligands/phenylenediamine.mol +37 -0
  263. molSimplify/Ligands/phenylisocy.mol +32 -0
  264. molSimplify/Ligands/phosacidbipy.mol +66 -0
  265. molSimplify/Ligands/phosphine.mol +13 -0
  266. molSimplify/Ligands/phosphorine.mol +27 -0
  267. molSimplify/Ligands/phosphorustrifluoride.mol +12 -0
  268. molSimplify/Ligands/phthalocyanine.mol +126 -0
  269. molSimplify/Ligands/pme3o.mol +32 -0
  270. molSimplify/Ligands/porphyrin.mol +82 -0
  271. molSimplify/Ligands/pph3o.mol +77 -0
  272. molSimplify/Ligands/proline.mol +39 -0
  273. molSimplify/Ligands/propdiol.mol +21 -0
  274. molSimplify/Ligands/propylene.mol +23 -0
  275. molSimplify/Ligands/pyridine.mol +27 -0
  276. molSimplify/Ligands/pyrimidone.mol +27 -0
  277. molSimplify/Ligands/pyrrole.mol +24 -0
  278. molSimplify/Ligands/quinoxalinedithiol.mol +39 -0
  279. molSimplify/Ligands/s2-.mol +9 -0
  280. molSimplify/Ligands/salen.mol +75 -0
  281. molSimplify/Ligands/salphen.mol +84 -0
  282. molSimplify/Ligands/serine.mol +32 -0
  283. molSimplify/Ligands/simple_ligands.dict +14 -0
  284. molSimplify/Ligands/sulfacidbipy.mol +63 -0
  285. molSimplify/Ligands/tbucat.mol +54 -0
  286. molSimplify/Ligands/tbuphisocy.mol +56 -0
  287. molSimplify/Ligands/tbutylcyclen.mol +166 -0
  288. molSimplify/Ligands/tbutylisocy.mol +35 -0
  289. molSimplify/Ligands/tbutylthiol.mol +33 -0
  290. molSimplify/Ligands/tcnoet.mol +43 -0
  291. molSimplify/Ligands/tcnoetOH.mol +45 -0
  292. molSimplify/Ligands/terpy.mol +65 -0
  293. molSimplify/Ligands/tetrahydrofuran.mol +31 -0
  294. molSimplify/Ligands/thiane.mol +37 -0
  295. molSimplify/Ligands/thiazole.mol +21 -0
  296. molSimplify/Ligands/thiocyanate.mol +11 -0
  297. molSimplify/Ligands/thiol.mol +9 -0
  298. molSimplify/Ligands/thiophene.mol +23 -0
  299. molSimplify/Ligands/thiopyridine.mol +29 -0
  300. molSimplify/Ligands/threonine.mol +38 -0
  301. molSimplify/Ligands/tpp.mol +165 -0
  302. molSimplify/Ligands/tricyanomethyl.mol +19 -0
  303. molSimplify/Ligands/trifluoromethyl.mol +13 -0
  304. molSimplify/Ligands/tryptophan.mol +60 -0
  305. molSimplify/Ligands/tyrosine.mol +53 -0
  306. molSimplify/Ligands/uthiol.mol +11 -0
  307. molSimplify/Ligands/uthiolme2.mol +23 -0
  308. molSimplify/Ligands/valine.mol +42 -0
  309. molSimplify/Ligands/water.mol +10 -0
  310. molSimplify/Ligands/x.mol +6 -0
  311. molSimplify/Scripts/__init__.py +0 -0
  312. molSimplify/Scripts/addtodb.py +308 -0
  313. molSimplify/Scripts/cellbuilder.py +1592 -0
  314. molSimplify/Scripts/cellbuilder_tools.py +701 -0
  315. molSimplify/Scripts/chains.py +342 -0
  316. molSimplify/Scripts/convert_2to3.py +23 -0
  317. molSimplify/Scripts/dbinteract.py +631 -0
  318. molSimplify/Scripts/distgeom.py +617 -0
  319. molSimplify/Scripts/findcorrelations.py +287 -0
  320. molSimplify/Scripts/generator.py +267 -0
  321. molSimplify/Scripts/geometry.py +1224 -0
  322. molSimplify/Scripts/grabguivars.py +845 -0
  323. molSimplify/Scripts/in_b3lyp_usetc.py +141 -0
  324. molSimplify/Scripts/inparse.py +1673 -0
  325. molSimplify/Scripts/io.py +1149 -0
  326. molSimplify/Scripts/isomers.py +415 -0
  327. molSimplify/Scripts/jobgen.py +247 -0
  328. molSimplify/Scripts/krr_prep.py +1262 -0
  329. molSimplify/Scripts/molSimplify_io.py +18 -0
  330. molSimplify/Scripts/molden2psi4wfn.py +166 -0
  331. molSimplify/Scripts/namegen.py +32 -0
  332. molSimplify/Scripts/nn_prep.py +561 -0
  333. molSimplify/Scripts/oct_check_mols.py +782 -0
  334. molSimplify/Scripts/periodic_QE.py +97 -0
  335. molSimplify/Scripts/postmold.py +304 -0
  336. molSimplify/Scripts/postmwfn.py +709 -0
  337. molSimplify/Scripts/postparse.py +488 -0
  338. molSimplify/Scripts/postproc.py +139 -0
  339. molSimplify/Scripts/qcgen.py +1450 -0
  340. molSimplify/Scripts/rmsd.py +489 -0
  341. molSimplify/Scripts/rungen.py +670 -0
  342. molSimplify/Scripts/structgen.py +3040 -0
  343. molSimplify/Scripts/tf_nn_prep.py +894 -0
  344. molSimplify/Scripts/tsgen.py +295 -0
  345. molSimplify/Scripts/uq_calibration.py +69 -0
  346. molSimplify/__init__.py +0 -0
  347. molSimplify/__main__.py +197 -0
  348. molSimplify/icons/chemdb.png +0 -0
  349. molSimplify/icons/hjklogo.png +0 -0
  350. molSimplify/icons/icon.png +0 -0
  351. molSimplify/icons/logo.png +0 -0
  352. molSimplify/icons/logo_old.png +0 -0
  353. molSimplify/icons/petachem.png +0 -0
  354. molSimplify/icons/petachem2.png +0 -0
  355. molSimplify/icons/petachem_full.png +0 -0
  356. molSimplify/icons/pythonlogo.png +0 -0
  357. molSimplify/icons/sge copy.png +0 -0
  358. molSimplify/icons/sge.png +0 -0
  359. molSimplify/icons/slurm.png +0 -0
  360. molSimplify/icons/wft1.png +0 -0
  361. molSimplify/icons/wft2.png +0 -0
  362. molSimplify/icons/wft3.png +0 -0
  363. molSimplify/ml/__init__.py +0 -0
  364. molSimplify/ml/kernels.py +36 -0
  365. molSimplify/ml/layers.py +29 -0
  366. molSimplify/molscontrol/__init__.py +14 -0
  367. molSimplify/molscontrol/_version.py +521 -0
  368. molSimplify/molscontrol/clf_tools.py +144 -0
  369. molSimplify/molscontrol/data/README.md +21 -0
  370. molSimplify/molscontrol/data/look_and_say.dat +15 -0
  371. molSimplify/molscontrol/dynamic_classifier.py +514 -0
  372. molSimplify/molscontrol/io_tools.py +363 -0
  373. molSimplify/molscontrol/molscontrol.py +49 -0
  374. molSimplify/molscontrol/terachem/jobscript_control.sh +31 -0
  375. molSimplify/molscontrol/terachem/terachem_input +22 -0
  376. molSimplify/python_krr/X_train_TS.csv +535 -0
  377. molSimplify/python_krr/__init__.py +0 -0
  378. molSimplify/python_krr/hat2_X_mean_std.csv +3 -0
  379. molSimplify/python_krr/hat2_feature_names.csv +1 -0
  380. molSimplify/python_krr/hat2_y_mean_std.csv +2 -0
  381. molSimplify/python_krr/hat_X_mean_std.csv +6 -0
  382. molSimplify/python_krr/hat_feature_names.csv +1 -0
  383. molSimplify/python_krr/hat_krr_X_train.csv +5205 -0
  384. molSimplify/python_krr/hat_krr_dual_coef.csv +1 -0
  385. molSimplify/python_krr/hat_y_mean_std.csv +2 -0
  386. molSimplify/python_krr/sklearn_models.py +34 -0
  387. molSimplify/python_krr/y_train_TS.csv +535 -0
  388. molSimplify/python_nn/ANN.py +198 -0
  389. molSimplify/python_nn/__init__.py +0 -0
  390. molSimplify/python_nn/clf_analysis_tool.py +125 -0
  391. molSimplify/python_nn/dictionary_toolbox.py +49 -0
  392. molSimplify/python_nn/ensemble_test.py +309 -0
  393. molSimplify/python_nn/hs_center.csv +26 -0
  394. molSimplify/python_nn/hs_scale.csv +26 -0
  395. molSimplify/python_nn/ls_center.csv +26 -0
  396. molSimplify/python_nn/ls_scale.csv +26 -0
  397. molSimplify/python_nn/ms_hs_b1.csv +50 -0
  398. molSimplify/python_nn/ms_hs_b2.csv +50 -0
  399. molSimplify/python_nn/ms_hs_b3.csv +1 -0
  400. molSimplify/python_nn/ms_hs_w1.csv +50 -0
  401. molSimplify/python_nn/ms_hs_w2.csv +50 -0
  402. molSimplify/python_nn/ms_hs_w3.csv +1 -0
  403. molSimplify/python_nn/ms_ls_b1.csv +50 -0
  404. molSimplify/python_nn/ms_ls_b2.csv +50 -0
  405. molSimplify/python_nn/ms_ls_b3.csv +1 -0
  406. molSimplify/python_nn/ms_ls_w1.csv +50 -0
  407. molSimplify/python_nn/ms_ls_w2.csv +50 -0
  408. molSimplify/python_nn/ms_ls_w3.csv +1 -0
  409. molSimplify/python_nn/ms_slope_b1.csv +50 -0
  410. molSimplify/python_nn/ms_slope_b2.csv +50 -0
  411. molSimplify/python_nn/ms_slope_b3.csv +1 -0
  412. molSimplify/python_nn/ms_slope_w1.csv +50 -0
  413. molSimplify/python_nn/ms_slope_w2.csv +50 -0
  414. molSimplify/python_nn/ms_slope_w3.csv +1 -0
  415. molSimplify/python_nn/ms_split_b1.csv +50 -0
  416. molSimplify/python_nn/ms_split_b2.csv +50 -0
  417. molSimplify/python_nn/ms_split_b3.csv +1 -0
  418. molSimplify/python_nn/ms_split_w1.csv +50 -0
  419. molSimplify/python_nn/ms_split_w2.csv +50 -0
  420. molSimplify/python_nn/ms_split_w3.csv +1 -0
  421. molSimplify/python_nn/slope_center.csv +25 -0
  422. molSimplify/python_nn/slope_scale.csv +25 -0
  423. molSimplify/python_nn/split_center.csv +26 -0
  424. molSimplify/python_nn/split_scale.csv +26 -0
  425. molSimplify/python_nn/tf_ANN.py +762 -0
  426. molSimplify/python_nn/train_data.csv +1211 -0
  427. molSimplify/tf_nn/__init__.py +0 -0
  428. molSimplify/tf_nn/geo_static_clf/geo_static_clf_model.h5 +0 -0
  429. molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_name.csv +1591 -0
  430. molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_x.csv +2790 -0
  431. molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_y.csv +2790 -0
  432. molSimplify/tf_nn/geo_static_clf/geo_static_clf_vars.csv +154 -0
  433. molSimplify/tf_nn/geos/hs_ii_bl_x.csv +1577 -0
  434. molSimplify/tf_nn/geos/hs_ii_bl_y.csv +1577 -0
  435. molSimplify/tf_nn/geos/hs_ii_model.h5 +0 -0
  436. molSimplify/tf_nn/geos/hs_ii_model.json +1 -0
  437. molSimplify/tf_nn/geos/hs_ii_vars.csv +154 -0
  438. molSimplify/tf_nn/geos/hs_iii_bl_x.csv +1659 -0
  439. molSimplify/tf_nn/geos/hs_iii_bl_y.csv +1659 -0
  440. molSimplify/tf_nn/geos/hs_iii_model.h5 +0 -0
  441. molSimplify/tf_nn/geos/hs_iii_model.json +1 -0
  442. molSimplify/tf_nn/geos/hs_iii_vars.csv +154 -0
  443. molSimplify/tf_nn/geos/ls_ii_bl_x.csv +1374 -0
  444. molSimplify/tf_nn/geos/ls_ii_bl_y.csv +1374 -0
  445. molSimplify/tf_nn/geos/ls_ii_model.h5 +0 -0
  446. molSimplify/tf_nn/geos/ls_ii_model.json +1 -0
  447. molSimplify/tf_nn/geos/ls_ii_vars.csv +154 -0
  448. molSimplify/tf_nn/geos/ls_iii_bl_x.csv +1364 -0
  449. molSimplify/tf_nn/geos/ls_iii_bl_y.csv +1364 -0
  450. molSimplify/tf_nn/geos/ls_iii_model.h5 +0 -0
  451. molSimplify/tf_nn/geos/ls_iii_model.json +1 -0
  452. molSimplify/tf_nn/geos/ls_iii_vars.csv +154 -0
  453. molSimplify/tf_nn/homolumo/gap_model.h5 +0 -0
  454. molSimplify/tf_nn/homolumo/gap_model.json +1 -0
  455. molSimplify/tf_nn/homolumo/gap_test_names.csv +175 -0
  456. molSimplify/tf_nn/homolumo/gap_test_x.csv +176 -0
  457. molSimplify/tf_nn/homolumo/gap_test_y.csv +176 -0
  458. molSimplify/tf_nn/homolumo/gap_train_names.csv +699 -0
  459. molSimplify/tf_nn/homolumo/gap_train_x.csv +700 -0
  460. molSimplify/tf_nn/homolumo/gap_train_y.csv +700 -0
  461. molSimplify/tf_nn/homolumo/gap_vars.csv +153 -0
  462. molSimplify/tf_nn/homolumo/homo_model.h5 +0 -0
  463. molSimplify/tf_nn/homolumo/homo_model.json +126 -0
  464. molSimplify/tf_nn/homolumo/homo_test_names.csv +175 -0
  465. molSimplify/tf_nn/homolumo/homo_test_x.csv +176 -0
  466. molSimplify/tf_nn/homolumo/homo_test_y.csv +176 -0
  467. molSimplify/tf_nn/homolumo/homo_train_names.csv +699 -0
  468. molSimplify/tf_nn/homolumo/homo_train_x.csv +700 -0
  469. molSimplify/tf_nn/homolumo/homo_train_y.csv +700 -0
  470. molSimplify/tf_nn/homolumo/homo_vars.csv +153 -0
  471. molSimplify/tf_nn/oxoandhomo/homo_empty_info.json +7 -0
  472. molSimplify/tf_nn/oxoandhomo/homo_empty_model.h5 +0 -0
  473. molSimplify/tf_nn/oxoandhomo/homo_empty_model.json +1 -0
  474. molSimplify/tf_nn/oxoandhomo/homo_empty_test_names.csv +143 -0
  475. molSimplify/tf_nn/oxoandhomo/homo_empty_test_x.csv +144 -0
  476. molSimplify/tf_nn/oxoandhomo/homo_empty_test_y.csv +144 -0
  477. molSimplify/tf_nn/oxoandhomo/homo_empty_train_names.csv +513 -0
  478. molSimplify/tf_nn/oxoandhomo/homo_empty_train_x.csv +514 -0
  479. molSimplify/tf_nn/oxoandhomo/homo_empty_train_y.csv +514 -0
  480. molSimplify/tf_nn/oxoandhomo/homo_empty_val_names.csv +143 -0
  481. molSimplify/tf_nn/oxoandhomo/homo_empty_val_x.csv +58 -0
  482. molSimplify/tf_nn/oxoandhomo/homo_empty_val_y.csv +58 -0
  483. molSimplify/tf_nn/oxoandhomo/homo_empty_vars.csv +155 -0
  484. molSimplify/tf_nn/oxoandhomo/oxo20_info.json +7 -0
  485. molSimplify/tf_nn/oxoandhomo/oxo20_model.h5 +0 -0
  486. molSimplify/tf_nn/oxoandhomo/oxo20_model.json +1 -0
  487. molSimplify/tf_nn/oxoandhomo/oxo20_test_names.csv +143 -0
  488. molSimplify/tf_nn/oxoandhomo/oxo20_test_x.csv +144 -0
  489. molSimplify/tf_nn/oxoandhomo/oxo20_test_y.csv +144 -0
  490. molSimplify/tf_nn/oxoandhomo/oxo20_train_names.csv +513 -0
  491. molSimplify/tf_nn/oxoandhomo/oxo20_train_x.csv +514 -0
  492. molSimplify/tf_nn/oxoandhomo/oxo20_train_y.csv +514 -0
  493. molSimplify/tf_nn/oxoandhomo/oxo20_val_names.csv +143 -0
  494. molSimplify/tf_nn/oxoandhomo/oxo20_val_x.csv +58 -0
  495. molSimplify/tf_nn/oxoandhomo/oxo20_val_y.csv +58 -0
  496. molSimplify/tf_nn/oxoandhomo/oxo20_vars.csv +154 -0
  497. molSimplify/tf_nn/oxocatalysis/hat_model.h5 +0 -0
  498. molSimplify/tf_nn/oxocatalysis/hat_model.json +1 -0
  499. molSimplify/tf_nn/oxocatalysis/hat_test_names.csv +419 -0
  500. molSimplify/tf_nn/oxocatalysis/hat_test_x.csv +420 -0
  501. molSimplify/tf_nn/oxocatalysis/hat_test_y.csv +420 -0
  502. molSimplify/tf_nn/oxocatalysis/hat_train_names.csv +1507 -0
  503. molSimplify/tf_nn/oxocatalysis/hat_train_x.csv +1508 -0
  504. molSimplify/tf_nn/oxocatalysis/hat_train_y.csv +1508 -0
  505. molSimplify/tf_nn/oxocatalysis/hat_val_x.csv +169 -0
  506. molSimplify/tf_nn/oxocatalysis/hat_val_y.csv +169 -0
  507. molSimplify/tf_nn/oxocatalysis/hat_vars.csv +162 -0
  508. molSimplify/tf_nn/oxocatalysis/oxo_model.h5 +0 -0
  509. molSimplify/tf_nn/oxocatalysis/oxo_model.json +1 -0
  510. molSimplify/tf_nn/oxocatalysis/oxo_test_names.csv +527 -0
  511. molSimplify/tf_nn/oxocatalysis/oxo_test_x.csv +528 -0
  512. molSimplify/tf_nn/oxocatalysis/oxo_test_y.csv +528 -0
  513. molSimplify/tf_nn/oxocatalysis/oxo_train_names.csv +1897 -0
  514. molSimplify/tf_nn/oxocatalysis/oxo_train_x.csv +1898 -0
  515. molSimplify/tf_nn/oxocatalysis/oxo_train_y.csv +1898 -0
  516. molSimplify/tf_nn/oxocatalysis/oxo_val_x.csv +212 -0
  517. molSimplify/tf_nn/oxocatalysis/oxo_val_y.csv +212 -0
  518. molSimplify/tf_nn/oxocatalysis/oxo_vars.csv +162 -0
  519. molSimplify/tf_nn/rescaling_data/gap_mean_x.csv +153 -0
  520. molSimplify/tf_nn/rescaling_data/gap_mean_y.csv +1 -0
  521. molSimplify/tf_nn/rescaling_data/gap_var_x.csv +153 -0
  522. molSimplify/tf_nn/rescaling_data/gap_var_y.csv +1 -0
  523. molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_x.csv +154 -0
  524. molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_y.csv +1 -0
  525. molSimplify/tf_nn/rescaling_data/geo_static_clf_var_x.csv +154 -0
  526. molSimplify/tf_nn/rescaling_data/geo_static_clf_var_y.csv +1 -0
  527. molSimplify/tf_nn/rescaling_data/hat_mean_x.csv +162 -0
  528. molSimplify/tf_nn/rescaling_data/hat_mean_y.csv +1 -0
  529. molSimplify/tf_nn/rescaling_data/hat_var_x.csv +162 -0
  530. molSimplify/tf_nn/rescaling_data/hat_var_y.csv +1 -0
  531. molSimplify/tf_nn/rescaling_data/homo_empty_mean_x.csv +155 -0
  532. molSimplify/tf_nn/rescaling_data/homo_empty_mean_y.csv +1 -0
  533. molSimplify/tf_nn/rescaling_data/homo_empty_var_x.csv +155 -0
  534. molSimplify/tf_nn/rescaling_data/homo_empty_var_y.csv +1 -0
  535. molSimplify/tf_nn/rescaling_data/homo_mean_x.csv +153 -0
  536. molSimplify/tf_nn/rescaling_data/homo_mean_y.csv +1 -0
  537. molSimplify/tf_nn/rescaling_data/homo_var_x.csv +153 -0
  538. molSimplify/tf_nn/rescaling_data/homo_var_y.csv +1 -0
  539. molSimplify/tf_nn/rescaling_data/hs_ii_mean_x.csv +154 -0
  540. molSimplify/tf_nn/rescaling_data/hs_ii_mean_y.csv +3 -0
  541. molSimplify/tf_nn/rescaling_data/hs_ii_var_x.csv +154 -0
  542. molSimplify/tf_nn/rescaling_data/hs_ii_var_y.csv +3 -0
  543. molSimplify/tf_nn/rescaling_data/hs_iii_mean_x.csv +154 -0
  544. molSimplify/tf_nn/rescaling_data/hs_iii_mean_y.csv +3 -0
  545. molSimplify/tf_nn/rescaling_data/hs_iii_var_x.csv +154 -0
  546. molSimplify/tf_nn/rescaling_data/hs_iii_var_y.csv +3 -0
  547. molSimplify/tf_nn/rescaling_data/ls_ii_mean_x.csv +154 -0
  548. molSimplify/tf_nn/rescaling_data/ls_ii_mean_y.csv +3 -0
  549. molSimplify/tf_nn/rescaling_data/ls_ii_var_x.csv +154 -0
  550. molSimplify/tf_nn/rescaling_data/ls_ii_var_y.csv +3 -0
  551. molSimplify/tf_nn/rescaling_data/ls_iii_mean_x.csv +154 -0
  552. molSimplify/tf_nn/rescaling_data/ls_iii_mean_y.csv +3 -0
  553. molSimplify/tf_nn/rescaling_data/ls_iii_var_x.csv +154 -0
  554. molSimplify/tf_nn/rescaling_data/ls_iii_var_y.csv +3 -0
  555. molSimplify/tf_nn/rescaling_data/oxo20_mean_x.csv +154 -0
  556. molSimplify/tf_nn/rescaling_data/oxo20_mean_y.csv +1 -0
  557. molSimplify/tf_nn/rescaling_data/oxo20_var_x.csv +154 -0
  558. molSimplify/tf_nn/rescaling_data/oxo20_var_y.csv +1 -0
  559. molSimplify/tf_nn/rescaling_data/oxo_mean_x.csv +162 -0
  560. molSimplify/tf_nn/rescaling_data/oxo_mean_y.csv +1 -0
  561. molSimplify/tf_nn/rescaling_data/oxo_var_x.csv +162 -0
  562. molSimplify/tf_nn/rescaling_data/oxo_var_y.csv +1 -0
  563. molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_x.csv +154 -0
  564. molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_y.csv +1 -0
  565. molSimplify/tf_nn/rescaling_data/sc_static_clf_var_x.csv +154 -0
  566. molSimplify/tf_nn/rescaling_data/sc_static_clf_var_y.csv +1 -0
  567. molSimplify/tf_nn/rescaling_data/split_mean_x.csv +155 -0
  568. molSimplify/tf_nn/rescaling_data/split_mean_y.csv +1 -0
  569. molSimplify/tf_nn/rescaling_data/split_var_x.csv +155 -0
  570. molSimplify/tf_nn/rescaling_data/split_var_y.csv +1 -0
  571. molSimplify/tf_nn/sc_static_clf/sc_static_clf_model.h5 +0 -0
  572. molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_name.csv +1591 -0
  573. molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_x.csv +1592 -0
  574. molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_y.csv +1592 -0
  575. molSimplify/tf_nn/sc_static_clf/sc_static_clf_vars.csv +154 -0
  576. molSimplify/tf_nn/split/split_model.h5 +0 -0
  577. molSimplify/tf_nn/split/split_model.json +1 -0
  578. molSimplify/tf_nn/split/split_vars.csv +155 -0
  579. molSimplify/tf_nn/split/split_x.csv +1902 -0
  580. molSimplify/tf_nn/split/split_y.csv +1902 -0
  581. molSimplify/tf_nn/split/train_names.csv +1901 -0
  582. molSimplify/utils/__init__.py +0 -0
  583. molSimplify/utils/decorators.py +16 -0
  584. molSimplify/utils/metaclasses.py +12 -0
  585. molSimplify/utils/tensorflow.py +23 -0
  586. molSimplify/utils/timer.py +16 -0
  587. molSimplify-1.7.4.dist-info/LICENSE +674 -0
  588. molSimplify-1.7.4.dist-info/METADATA +821 -0
  589. molSimplify-1.7.4.dist-info/RECORD +651 -0
  590. molSimplify-1.7.4.dist-info/WHEEL +5 -0
  591. molSimplify-1.7.4.dist-info/entry_points.txt +3 -0
  592. molSimplify-1.7.4.dist-info/top_level.txt +4 -0
  593. tests/generateTests.py +122 -0
  594. tests/helperFuncs.py +658 -0
  595. tests/informatics/test_MOF_descriptors.py +128 -0
  596. tests/informatics/test_active_learning.py +113 -0
  597. tests/informatics/test_coulomb_analyze.py +24 -0
  598. tests/informatics/test_graph_racs.py +193 -0
  599. tests/ml/test_kernels.py +20 -0
  600. tests/ml/test_layers.py +47 -0
  601. tests/runtest.py +10 -0
  602. tests/test_Mol2D.py +128 -0
  603. tests/test_basic_imports.py +62 -0
  604. tests/test_bidentate.py +25 -0
  605. tests/test_cli.py +20 -0
  606. tests/test_distgeom.py +106 -0
  607. tests/test_example_1.py +29 -0
  608. tests/test_example_3.py +31 -0
  609. tests/test_example_5.py +43 -0
  610. tests/test_example_7.py +28 -0
  611. tests/test_example_8.py +15 -0
  612. tests/test_example_tbp.py +15 -0
  613. tests/test_ff_xtb.py +111 -0
  614. tests/test_geocheck_oct.py +26 -0
  615. tests/test_geocheck_one_empty.py +15 -0
  616. tests/test_geometry.py +44 -0
  617. tests/test_inparse.py +76 -0
  618. tests/test_io.py +84 -0
  619. tests/test_jobgen.py +84 -0
  620. tests/test_joption_pythonic.py +27 -0
  621. tests/test_ligand_assign.py +58 -0
  622. tests/test_ligand_assign_consistent.py +60 -0
  623. tests/test_ligand_class.py +26 -0
  624. tests/test_ligand_from_mol_file.py +35 -0
  625. tests/test_ligands.py +86 -0
  626. tests/test_mol3D.py +337 -0
  627. tests/test_molcas_caspt2.py +15 -0
  628. tests/test_molcas_casscf.py +15 -0
  629. tests/test_old_ANNs.py +68 -0
  630. tests/test_orca_ccsdt.py +15 -0
  631. tests/test_orca_dft.py +15 -0
  632. tests/test_qcgen.py +50 -0
  633. tests/test_racs.py +124 -0
  634. tests/test_rmsd.py +68 -0
  635. tests/test_structgen_functions.py +198 -0
  636. tests/test_tetrahedral.py +29 -0
  637. tests/test_tutorial_10_part_one.py +16 -0
  638. tests/test_tutorial_10_part_two.py +15 -0
  639. tests/test_tutorial_2.py +11 -0
  640. tests/test_tutorial_3.py +15 -0
  641. tests/test_tutorial_4.py +57 -0
  642. tests/test_tutorial_6.py +10 -0
  643. tests/test_tutorial_8.py +29 -0
  644. tests/test_tutorial_9_part_one.py +15 -0
  645. tests/test_tutorial_9_part_two.py +15 -0
  646. tests/test_tutorial_qm9_part_one.py +6 -0
  647. tests/testresources/refs/racs/generate_references.py +85 -0
  648. workflows/NandyJACSAu2022/bridge_functionalizer.py +253 -0
  649. workflows/NandyJACSAu2022/frag_functionalizer.py +242 -0
  650. workflows/NandyJACSAu2022/fragment_classes.py +586 -0
  651. workflows/NandyJACSAu2022/macrocycle_synthesis.py +179 -0
molSimplify-1.7.4.dist-info/RECORD ADDED
@@ -0,0 +1,651 @@
1
+ docs/source/conf.py,sha256=P3c3dcaEl-KidoqgAmtpi6MmChlLH1zFQyt1m8R_NtE,6899
2
+ molSimplify/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
3
+ molSimplify/__main__.py,sha256=bpSzDnq-zeWx7gLUtv1dWq82gNUIvXjboLBIOGE-vfQ,8394
4
+ molSimplify/Classes/__init__.py,sha256=Sodpn-bdjOy6StYJklvWyRtoYO9ndphXnDnZ6A8m6EQ,174
5
+ molSimplify/Classes/atom3D.py,sha256=MWEX4vhhdilyMkTEvw-uLTJqMZEchvlRLV7CLv6p2m8,6958
6
+ molSimplify/Classes/dft_obs.py,sha256=BVW-wC8mn2RKRBtJ0x8IKk_17C-Oc3ocKmmlDwH-D40,5554
7
+ molSimplify/Classes/globalvars.py,sha256=7BhY3W2BBFC_bfxnc-disPlGkVKiPZen-NGQnzDhhtk,39884
8
+ molSimplify/Classes/helpers.py,sha256=SQey8qXqyhPaQ4KjrAsyCTtcIuet1ki4Qq7etgUOrHE,5882
9
+ molSimplify/Classes/ligand.py,sha256=lYbpPVSLi3ZaAi4miTqD-_EoCgRfBWpJjtveCUeiTaU,120627
10
+ molSimplify/Classes/mGUI.py,sha256=A9aOaM7xY6bhTzWQcci9EA5J1p_Bh-oYtx7pbzriLfQ,114351
11
+ molSimplify/Classes/mWidgets.py,sha256=9DVIWDL8LR8WNkkP8lj78v4iDwAlAlWEXsHc2iNniWo,13773
12
+ molSimplify/Classes/miniGUI.py,sha256=lKuoThE1xGjvoQfVy99uGts0YpyW9UqXAR2-F0kWd0Q,1260
13
+ molSimplify/Classes/mol2D.py,sha256=4HOF_mNiLThxdnizctRP90GA3aSk7oCE7zMefu1ETu4,7850
14
+ molSimplify/Classes/mol3D.py,sha256=6u5E4MH9B6gmhWO7QA_rOdI9FEUlhlLT2C1cEFrcdw8,230767
15
+ molSimplify/Classes/monomer3D.py,sha256=fmWgwSPQCPNRPNq8JxVL7ws9QkSHmKjkMqJFWIUy8UA,8772
16
+ molSimplify/Classes/partialcharges.py,sha256=nVzTjOYEBD4gGPDSA4snJ369DRBtoAwBiD1LljnZbZ0,6702
17
+ molSimplify/Classes/protein3D.py,sha256=Avn7H7jeuyQA9-QJHT1MpvqTZMLhf3gAbIF3HZyExCo,39685
18
+ molSimplify/Classes/rundiag.py,sha256=f8Slld4x0az3eD6cZjW3TCQIqeCUyntmiSpSqZitses,5387
19
+ molSimplify/Data/ML.dat,sha256=8l5N-gNmZ4BqA3jYNN8TuogzNzTmYm3ovn8Dx79OGn8,6699
20
+ molSimplify/Data/MLS_FSR_for_inter.dat,sha256=wL6YYKHVY9vAvMxrWweYX6uWOOfGMZqyeeZjYTYstkk,566
21
+ molSimplify/Data/MLS_FSR_for_inter2.dat,sha256=AT_qSmNAYzNbkxDcUWV1jzE9ExETJ5hPnoq0x2EOxzw,564
22
+ molSimplify/Data/MLS_angle_for_click.dat,sha256=dbrhcEw_m5nDeCYftQAYDJ9DSCmx0ukuxI0PUuDzTTM,298
23
+ molSimplify/Data/MLS_angle_for_inter.dat,sha256=QF7WJRiIw4Uzve_6EK6fiO7CqENod5qu_qlaxAkQmxY,564
24
+ molSimplify/Data/MLS_angle_for_inter2.dat,sha256=bVYR4NtlUzB_qgj8sfxota7LaMCZL9FRrHGBhg9yaa8,1178
25
+ molSimplify/Data/MLS_angle_for_intra.dat,sha256=G9u_etjpbNND4R6Hl4QdX9MXd70Y3Fv6JzemqpZ9jq4,350
26
+ molSimplify/Data/MLS_angle_for_intra2.dat,sha256=DnTcFQ0DwRYB_2Eg1GY363vM3DxNsAc9jBbjz1iEy0o,241
27
+ molSimplify/Data/MLS_angle_for_oa.dat,sha256=DFApx9sEsRvVgsh_OWmdJFBWphQV1RkGr3xd0yffCg8,500
28
+ molSimplify/Data/ML_FSR_for_inter.dat,sha256=0Iwi9XBOaeVM_5DIO1zwxUpzX-udwg6bXvFu1fT2Jw0,1795
29
+ molSimplify/Data/ML_FSR_for_inter2.dat,sha256=huYo-eYaKt44XN5cnRkVcVl8qghcUZtcngl-Lxz5R9g,1745
30
+ molSimplify/Data/ML_bond_for_cat.dat,sha256=J1hsG-Ly1lAediVoLGn7M_VOLsaqV73cgIzcWkgGtBQ,302
31
+ molSimplify/Data/ML_bond_for_click.dat,sha256=TTW8zLh9RlpPwmAf3uCEV-uNCTdqIIvcJWaoO2rNr_g,322
32
+ molSimplify/Data/ML_bond_for_inter.dat,sha256=02h0ZSwwzpPRycV3_98QBvkyPMj-4udiZQDacLO-Pkw,1285
33
+ molSimplify/Data/ML_bond_for_inter2.dat,sha256=02h0ZSwwzpPRycV3_98QBvkyPMj-4udiZQDacLO-Pkw,1285
34
+ molSimplify/Data/ML_bond_for_intra.dat,sha256=QiF_h71ND8CZ5mO4JK58ZOvVVRqBxUMpvDTGzwckgYA,387
35
+ molSimplify/Data/ML_bond_for_intra2.dat,sha256=rWiMx6P8BNCvenGS3-dCmzXkejtilG1vSYVQ8yINDAs,294
36
+ molSimplify/Data/ML_bond_for_oa.dat,sha256=sQk_upgaH55ew4VxoDrTYIZAcbxU7U_Jx6KHkobs5T8,584
37
+ molSimplify/Data/bp1.dat,sha256=un5vlmIQejhf12qtUzzw9CNIjkpLj7FuFZ5UcS4-sEA,590
38
+ molSimplify/Data/li.dat,sha256=FYn_ypXtpab_-tS1RyRSsDuQfuogZvwhbXHdnDd5uXc,57
39
+ molSimplify/Data/no.dat,sha256=-IASO21YuzpS_-th68lRx0XHcO1fIoaWktn3cWx29Ps,33
40
+ molSimplify/Data/oct.dat,sha256=xX11RuwTaAcB0Kk35Gg5Gdrdf_r9tx67TVgL1TmfJHg,103
41
+ molSimplify/Data/pbp.dat,sha256=sSxBlIRtwzZoILMAzS290OSvGmKya-sX_sjQyUYplmo,186
42
+ molSimplify/Data/spy.dat,sha256=1a1IxAhrT6y6INCac39LO6jZ4FEoS0GSVAQnUP98kCU,186
43
+ molSimplify/Data/sqap.dat,sha256=B28jx77wHBBmMXS3yqTzvhVTbrdzhcwNwyVc2Cfp02g,228
44
+ molSimplify/Data/sqp.dat,sha256=ehPwRNuisl7XBfNZ7I3o-noH5Yn5wBdRFfpln68mQb0,149
45
+ molSimplify/Data/tbp.dat,sha256=l4PDOmci7-74IgeMz1vcJoeN-oj9iNW6J4cbp7U_hBc,253
46
+ molSimplify/Data/tdhd.dat,sha256=B28jx77wHBBmMXS3yqTzvhVTbrdzhcwNwyVc2Cfp02g,228
47
+ molSimplify/Data/thd.dat,sha256=gt83gAvYfqtPkNofU4OpKi5FlFLRd9nJqI-CQWmfdTM,193
48
+ molSimplify/Data/tpl.dat,sha256=noLo1DEtEA0ksWg71dI4EKmZ4UwSyxPgoM88MT7U2Lc,153
49
+ molSimplify/Data/tpr.dat,sha256=kGGwEJf-_9e23SUvnQDX953iybdo355yhVHKrjMSows,189
50
+ molSimplify/Informatics/Mol2Parser.py,sha256=BiTzCaKBxPQTcoVJq9LiCupfzlwpCOTy2F7mkAL9Y08,1551
51
+ molSimplify/Informatics/RACassemble.py,sha256=4q-O_V85gbcEx1qtg_IIGefSrDnM6IXZ4LZK2LQq7R4,25236
52
+ molSimplify/Informatics/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
53
+ molSimplify/Informatics/autocorrelation.py,sha256=MRF0dBDAHJXUXAR4dHJ4Rgve3EIRPCAhyZyduuFzBsU,87180
54
+ molSimplify/Informatics/clean_autocorrelation.py,sha256=rE0PSWnGGL80JD855czIYxmv2gi1A7QWba7smSXSU2s,35310
55
+ molSimplify/Informatics/coulomb_analyze.py,sha256=YwcC8ThURxGuGPDuQ6CrljtskHAmkuqrxsvJQ7qZm8w,2151
56
+ molSimplify/Informatics/decoration_manager.py,sha256=trL0VdQkDqfwCn9OJfSf9blt_tJ0hxwr-EDi2DKLWpM,8319
57
+ molSimplify/Informatics/geo_analyze.py,sha256=dVw0J5TWcRd1ZHVpuwLSJpV3DuBr42XflllswmefdRY,3336
58
+ molSimplify/Informatics/geometrics.py,sha256=JpJFKsUW4jI4Jc6s5jVI4M5OWPgz8Meq4X0MNBYXHMY,3008
59
+ molSimplify/Informatics/graph_analyze.py,sha256=M0tkrk-HbuuG1xLt3XSvIG620CkupFBwp8lJBmbC44Y,6124
60
+ molSimplify/Informatics/graph_racs.py,sha256=pJXQWD445t9s6Pa0jqKcncFCkxBRxPhjmGuKgpXQoIw,10335
61
+ molSimplify/Informatics/jupyter_vis.py,sha256=6F2MgbxOpObO6qSVD7biEsEh1p6G5RA8ogkhlhttl9s,7074
62
+ molSimplify/Informatics/lacRACAssemble.py,sha256=sng-4fEY1HuAoM7J4kegdhAhFafh3M4BJFekkHG2Djc,103993
63
+ molSimplify/Informatics/lacRACAssemble_bisdithiolenes.py,sha256=uMPVyOwKnOhMzOAhN7upn3a45b61-hpGGzSJpw2l9Fo,13789
64
+ molSimplify/Informatics/misc_descriptors.py,sha256=va13LaIwVX-OMzy-QwYyqfP3YShaffGUcGOB-ObB-gI,9445
65
+ molSimplify/Informatics/organic_fingerprints.py,sha256=gviWRr1BMofZY9OCwZQ_YX2fUGKXBirWVKlAxPDkicc,2618
66
+ molSimplify/Informatics/partialcharges.py,sha256=cmXhGveQGL5LjoQT62_wqLvSeHI-h8e3k2ogM0tQVmI,11537
67
+ molSimplify/Informatics/rac155_geo.py,sha256=eJsZmP6rS4UJTiQSknmZmEuBBuF0jn1VFzdFb3wQ6n0,2648
68
+ molSimplify/Informatics/HFXsensitivity/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
69
+ molSimplify/Informatics/HFXsensitivity/measure_HFX_sensitivity_oxo_hat_reb_rel.py,sha256=bAn51yVJ1r6VekCDZ80StpJr9lPYkMF1gW5lVRLRZAY,26759
70
+ molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py,sha256=7er0ZM3CWv9XxAP6ZlPDICPBPMGNbTd_z2sTsi_R704,20331
71
+ molSimplify/Informatics/MOF/Linker_rotation.py,sha256=4Fef4vrtSJOZnO6LsH0ZZrovHpjmqalSfBszuQSFpRw,7122
72
+ molSimplify/Informatics/MOF/MOF_descriptors.py,sha256=MXxns0rVX9mEGZ7R1_Nl2FX8uh7y8_f_lQpx8MpXDZY,64891
73
+ molSimplify/Informatics/MOF/MOF_descriptors_alternate_functional.py,sha256=7TSEubqU9wmxZW2d1wjWU3TN-v9FVBCypBQ2FnTbwSk,32128
74
+ molSimplify/Informatics/MOF/MOF_functionalizer.py,sha256=zG6cyn6OY5BzMOG-7DrVozSsOTC9UCfU4VJq0uhr9j4,78394
75
+ molSimplify/Informatics/MOF/PBC_functions.py,sha256=9mazNu8lBSNgHHX16vSF_0vXzMrMQRRHL9eeJBEvuJM,56189
76
+ molSimplify/Informatics/MOF/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
77
+ molSimplify/Informatics/MOF/atomic.py,sha256=16s8jqLT3DYkKzDdRWCa6mqYixNO-N8rcJq6WHuDUc8,6474
78
+ molSimplify/Informatics/MOF/cluster_extraction.py,sha256=vW1VnDEA48wNR2ECPejBCY6pzt73Np6IEhGgjIvaTfI,21494
79
+ molSimplify/Informatics/MOF/fragment_MOFs_for_pormake.py,sha256=7G5T4Iuant61ByEbRm8BVHv73KuPst5TjWmKF_ZaTCY,43807
80
+ molSimplify/Informatics/MOF/monofunctionalized_BDC/index_information.py,sha256=E9cPEmZ8wrVEwBlxhsRN575Bxm0eRttecgpcsqJRvG0,535
81
+ molSimplify/Informatics/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
82
+ molSimplify/Informatics/active_learning/expected_improvement.py,sha256=DMGsEwO0gwlPNZlNavqt0CjmbJaLzmQfhkfjClbLGLc,11486
83
+ molSimplify/Informatics/protein/activesite.py,sha256=gNPk0kvhhMgboAxP2yj0E2pMmid2IC2UKKxTkey6hRQ,2302
84
+ molSimplify/Informatics/protein/pymol_add_hs.py,sha256=6TwJjlFh4xc4LxHFEoJelu1Yn0Jk115kYd3ZFaJOEjk,1134
85
+ molSimplify/Ligands/(1_methylbenzimidazol_2_yl)pyridine.xyz,sha256=50yJZWL5Eni6zrjznlwfCDY3fajWkxyNqSw0fPERk5k,2111
86
+ molSimplify/Ligands/1-4-dimethyl-1-2-3-triazole.xyz,sha256=h8sZnsl9jQJLYwDEmUrMCI-x2LyaczxUE6SSAyaTYvc,642
87
+ molSimplify/Ligands/12crown4.mol,sha256=oPzd6V_iHJxkRHPgJm5bn0dg2nOYGoE5OR5sRje9agk,2666
88
+ molSimplify/Ligands/Antipyrine.mol,sha256=4lO9uq2LIfDl5YmA9ojPRk3gGqQBG1L08rw2207vOcM,2486
89
+ molSimplify/Ligands/BPAbipy.mol,sha256=5TuD4f7VhrRHsE2qglB8TqFbCmxFdKwxekYvOnHMPiM,4646
90
+ molSimplify/Ligands/Hpyrrole.mol,sha256=3KiJqnHlUcRUqlRoNo5m6IbcXK8-Ayd3pj_4kAdouXE,1010
91
+ molSimplify/Ligands/N-quinolinylbutyramidate.xyz,sha256=BT9tHKAWYtKiaXLzB6uYeA3VBK596xuh86BtuPIkRgc,1164
92
+ molSimplify/Ligands/N-quinolinylmethylmethinylacetamidate.xyz,sha256=PDfxiC_5zwESKxkgYiRgDLjVqjBaORb6umtYrEgJ-VQ,1124
93
+ molSimplify/Ligands/NMe2_-1.xyz,sha256=NPKJTUnpqzAn2D9zAM1W976ofDE8tDcx_S1IV7K01Zs,445
94
+ molSimplify/Ligands/PCy3.mol,sha256=PARGEXtoXJbW4a4SMChlElEOw5NArYZqqjqH-AY81HA,4900
95
+ molSimplify/Ligands/PMe3.xyz,sha256=auEm25B1Xm9TiqEy72l2DjLsy7O9u3_oI5YdIDmd5ms,642
96
+ molSimplify/Ligands/PPh3.mol,sha256=fQSBqxL4STV3yQ3qTfHKOwzKetB-l11aPMizo3XUOtQ,3262
97
+ molSimplify/Ligands/Propyphenazone.mol,sha256=vG_pbIAcxLwWXq5Tq3fWmRvSGPiAg9wMf5ssZ1wlcIM,3332
98
+ molSimplify/Ligands/acac.mol,sha256=xpGC0mr--UvKfQ2Fcw2eZZ_NcAzyDVOWzMNervm_2yk,1356
99
+ molSimplify/Ligands/acacen.mol,sha256=PRDrNluPjiVRURBUtE8QBvkegUwEhuSnCa5NM9m-oCs,3362
100
+ molSimplify/Ligands/acetate.smi,sha256=FyIZXhj06KPyc-Exq5jAIir9GiBE6z3fJvQ5BNUD9VY,11
101
+ molSimplify/Ligands/acetate.xyz,sha256=4MMTW6b-VkW1I18TxEjB9OHnutw9iE9YyvkS9ZpRQ7o,283
102
+ molSimplify/Ligands/aceticacidbipyridine.mol,sha256=GvKwSTXR1b9CpHEUe8TbXovQB0qH0SYi03M3BQtp7yA,3038
103
+ molSimplify/Ligands/acetonitrile.mol,sha256=Y-VlPiqWAQfXxPJ3rPpcLcy8TCPv95ieDNLo0piDRus,628
104
+ molSimplify/Ligands/alanine.mol,sha256=A9MvsUFPKEKGwROxjcV3NHXqtkWr4tg4vfmpYVYV__4,1246
105
+ molSimplify/Ligands/alphabetizer.py,sha256=6z-dRVipVf0aSxhaZ6GiNDBDGa4UfVazHPuZvnST6A0,569
106
+ molSimplify/Ligands/amine.mol,sha256=spNj9nRdWw09rXacz6dZb-HTncanQSSqH7pmZb1sAb0,344
107
+ molSimplify/Ligands/ammonia.mol,sha256=E9OrkPTGVoP2rDaug3b9e10Xuv3VQ1G4lizEPNYDFeY,418
108
+ molSimplify/Ligands/arginine.mol,sha256=yp5ZrPIX-NJUIlJhs6T8-fs0NY94Io0jyd7drabjSJg,2534
109
+ molSimplify/Ligands/asparagine.mol,sha256=yIWwNY_SC8hP9C7deH44YNcY-I7IvARyF-KurcOJnd0,1614
110
+ molSimplify/Ligands/aspartic_acid.mol,sha256=9gF6G3STAvMaHQDCnZP_4Dmbx-n0D2Um1DSBmwsBia8,1448
111
+ molSimplify/Ligands/azide.mol,sha256=2WswwF-pK7p4Rn1r4c4ONioyF66wcvxNLknpgPS6SPc,360
112
+ molSimplify/Ligands/benzene.mol,sha256=aIJSXGQgTNHncOlIZQykOkxIUn9PEiSJMJp2pwe5AmQ,1102
113
+ molSimplify/Ligands/benzene_pi.mol,sha256=1ha4hImttMQnVmkoaSs52R0DNJyUB-o38bhDMuJ62h4,1194
114
+ molSimplify/Ligands/benzenedithiol.mol,sha256=hR_K5TOPr2WOD8sgmGxjiKn5KYdxG5nAEBqyC-4wqds,1202
115
+ molSimplify/Ligands/benzenethiol.mol,sha256=zuhUzjbwZYBNAdSjpSSUXLdXl5z0MKQxXyvd5qel6WU,1194
116
+ molSimplify/Ligands/benzylisocy.mol,sha256=RVMOCSBLGvySbgisjO5COMH-dA7Fv_5FBsJA9SP5s2A,1570
117
+ molSimplify/Ligands/bidiazine.mol,sha256=wYxlLhgqHdgLrEESPbLTiI9stUXE_32r0jqbfroZBrY,1750
118
+ molSimplify/Ligands/bidiazole.mol,sha256=nng--6IqGcBaenujXhK-P1rfn2D7b7Gkr7-tPYMJDZ0,1566
119
+ molSimplify/Ligands/bifuran.mol,sha256=ZufxIntIGflqE3IQGZr0TUT_Ux_xikn7k5OendYD-14,1566
120
+ molSimplify/Ligands/bihydrodiazine.mol,sha256=I5HHBC4EX3qOXE90GA1Oi5dN53rFgQizMHceWpmI1_w,2486
121
+ molSimplify/Ligands/bihydrodiazole.mol,sha256=lO2nkN1v6GmZ7DsRY50mgAd8hiKQV-73AaORgH_Ayc4,1934
122
+ molSimplify/Ligands/bihydrooxazine.mol,sha256=rHxR81T68tQYdI7SFIsRoCXxMfOVVELMCqD4kUZpUgw,2302
123
+ molSimplify/Ligands/bihydrooxazole.mol,sha256=s5vLhJ4uR_JrK72ojKtXoTPm9zxBEFVCtwKHvD4e4VE,1750
124
+ molSimplify/Ligands/bihydrothiazine.mol,sha256=5VJkNSf4aADmGB-BBTofc2qbcGu5lwwnjJ2QxtJjLRo,2302
125
+ molSimplify/Ligands/bihydrothiazole.mol,sha256=lxtH_0iGCauJeoYlPbE-EizzXu2yHfMmK3VpXNvA9-Q,1750
126
+ molSimplify/Ligands/biimidazole.mol,sha256=YRByptr_XKWRLEaFY5b87RMPrEpOZE0cfbQqUznxcBI,1566
127
+ molSimplify/Ligands/bioxazole.mol,sha256=x0NGAwcNqsnF8Chosq9YDyps9qeOWczBD3yBZJVeoBA,1382
128
+ molSimplify/Ligands/bipy.mol,sha256=t4uITmruVDhaYhwxqkLY3iBby874bqTypJXmpzflKfM,1934
129
+ molSimplify/Ligands/bipyrazine.xyz,sha256=132xIK8LQUYSf5SilFh-doZWakqQp4AvqoTzwnJJESo,886
130
+ molSimplify/Ligands/bipyrimidine.mol,sha256=11acfBov7d4uKGwT5nSfj6d8FXxeUwGwL_gRlJ54Xsg,1750
131
+ molSimplify/Ligands/bipyrrole.mol,sha256=KxRF0WpL7secpayqmKWx6grvcsUl58iY4_Zx5RHzHM8,1750
132
+ molSimplify/Ligands/bisnapthyridylpyridine.mol,sha256=b3klZa6PN7ukXWdHUjtEHMBUoxdYoX_dTnHDL-AMVLE,4852
133
+ molSimplify/Ligands/bithiazole.mol,sha256=YL8CT5PhPTUdFEtEBib-vBE7CXOgqz9gMiKs3nTVoww,1382
134
+ molSimplify/Ligands/bromide.mol,sha256=Akh3meka1Zj72I4jq9UeTqk1jCCR41Mf3c8RSWlg2AQ,160
135
+ molSimplify/Ligands/bromide.smi,sha256=x3JLl9zpMsE0DaehnsS31go2z_6gysqGM4YM8MY-zQ4,6
136
+ molSimplify/Ligands/c2.mol,sha256=8hNPLk0EBkafZQms4DI6Pistod75RBxMkPnxZ6Kz_wg,312
137
+ molSimplify/Ligands/caprolactone.mol,sha256=IVNFEbPReSUh7O0CU5Ss7QTVjolmQDHR561Js9swTPQ,1728
138
+ molSimplify/Ligands/carbonyl.mol,sha256=PixljXUTqjl4c-cKcaxUY2jJPqgOCLHkaErlLxpM8Kw,234
139
+ molSimplify/Ligands/carboxyl.mol,sha256=3Xdpvt9JdJ6zU8g-ALqCOHNTAu0fYYO4COgk6noIMyg,436
140
+ molSimplify/Ligands/cat.mol,sha256=27LsI-jXoPrB8konSRGxk0BKYKOz2gDdv-tarmEHJJ8,1202
141
+ molSimplify/Ligands/chloride.mol,sha256=lt52hN5FJsX-ZNL_cDlvHO6hKCMyTcORmff5FyzDErg,160
142
+ molSimplify/Ligands/chloride.smi,sha256=hfykCOlZqLEVtDSNSdSmAFdGdIPafQb1RHpTJ24htxQ,6
143
+ molSimplify/Ligands/chloropyridine.mol,sha256=RLTlVK1cRTg0d4ZGTtOJKBuD-pXOo5ru3-r_-nO-vJk,1084
144
+ molSimplify/Ligands/co2.mol,sha256=B_MnIetR9tmR1sREkhY4rvgslKTRYQwJUb6bzJlP8Uo,326
145
+ molSimplify/Ligands/corrolazine.mol,sha256=OH0x2xd3fMhtGFyQvvPcPC6WQ4hMg0Y-Z44GWQHdy_c,3038
146
+ molSimplify/Ligands/cs.mol,sha256=PJ50l0_GNuHeiTWiqsTZxcTZdROx11OVSc7AK1x0_LQ,293
147
+ molSimplify/Ligands/cyanate.xyz,sha256=i0SJgtpTGzPiKc8WRQ5dNjF1Zr3Ifh62gqRizeFZ-gk,104
148
+ molSimplify/Ligands/cyanide.mol,sha256=oqF2qIHA2gJErjyWBGQzBQsI78PNzax_iX5KWPAXfvQ,252
149
+ molSimplify/Ligands/cyanoaceticporphyrin.mol,sha256=QpxqGUCaAmQZYzNMLM0M3A_pZtGG5laKDdw6zoFjqKo,4970
150
+ molSimplify/Ligands/cyanopyridine.mol,sha256=odllx7gqMgXKrBkBjeAxNHGyxwLjIio8LB4ZO0FraGg,1176
151
+ molSimplify/Ligands/cyclam.mol,sha256=BW4rWVH6VvjIcd_TO_EnTpdW9Z5mDMH5pLpq3EJjehU,3568
152
+ molSimplify/Ligands/cyclen.mol,sha256=6NFAHjDHFIK5xfngkmzErUA87IS7f7tfTSoo_RFkVGI,3016
153
+ molSimplify/Ligands/cyclopentadienyl.mol,sha256=lPPzsiRtQyq2E3qyYccrlavtpc1rteCL5Vwc6LqKA-A,1010
154
+ molSimplify/Ligands/cysteine.mol,sha256=71ebrm7ZC1GMblpvl03bBmklbzW7SvuVxjuHcDFfHRo,1338
155
+ molSimplify/Ligands/diaminomethyl.mol,sha256=Q1VGcWbCkD_9l0Soe-MfwywhGrcwYEYoK-qOMfCHvhI,712
156
+ molSimplify/Ligands/diazine.mol,sha256=MXiUMae8jRxl_7LnK0_hPMZAAgPg_yPjHCwuk_awe6A,992
157
+ molSimplify/Ligands/diazole.mol,sha256=dJyRlmLMLy71m0GNCgOtndZKSmMpKuxYtuev5soweeg,900
158
+ molSimplify/Ligands/dicyanamide.mol,sha256=je71HZ5y60rs0bkG0BN1g7kadRWEG0YFg4iylKPBgHE,528
159
+ molSimplify/Ligands/dihydrofuran.mol,sha256=PvvXOMpbQq9_tSBpGR5uYgud0UVV18X4-vXA_qKHSuY,1084
160
+ molSimplify/Ligands/dmap.xyz,sha256=v2hcwJfuXvjVStFaOFHNS9jjuPvsA5itXQrWo7hEULA,1645
161
+ molSimplify/Ligands/dmf.mol,sha256=1veTevRZcpb6a2thFY6qXzmuh-kWIOUlGFa6ZSQrLuQ,1154
162
+ molSimplify/Ligands/dmi.mol,sha256=IMa_QFQbecUQwdbABCGotHtCQZ1K7UUminCKLmOvSdE,1728
163
+ molSimplify/Ligands/dmpe.mol,sha256=i8lWesBDvxxb-DqYEG5kv2FOOB8F4scVcgx69JMoNB0,2258
164
+ molSimplify/Ligands/dpmu.mol,sha256=Rro9tdpqBFcIthlsmNjEx50i38qL2h1DCKDT3rlT5U0,2004
165
+ molSimplify/Ligands/dppe.mol,sha256=QV99b7iMHReqTCv75PYutmLs0K5o8UY7z5SteUjjJ2c,4922
166
+ molSimplify/Ligands/edta.mol,sha256=cmCx0IS2fn2iUdwGkZPpT77z_9BOGjKkVEX7kdg3iSk,3036
167
+ molSimplify/Ligands/en.mol,sha256=vlnadJmixRty3M45vlZz079ue69nyEs_dZOOHC3qlqA,1154
168
+ molSimplify/Ligands/ethanethiol.mol,sha256=rBfKoSTjivaoPqF97xvtuRi3RT0XxUq9CJYbDfS0P7Q,804
169
+ molSimplify/Ligands/ethanolamine.mol,sha256=V0klaK7UWOwdeEEonjho9Bi3p71RKbsvvnAQNFHKICw,1062
170
+ molSimplify/Ligands/ethbipy.mol,sha256=zsUGKTEdxhA3xdpluHjkyI9TuuBppGAh9Bf2YXlFQ1I,3038
171
+ molSimplify/Ligands/ethyl.mol,sha256=ecN8EPhrOFywA3rGFik9FyN9y99OKbOs8wtez1rkwhk,712
172
+ molSimplify/Ligands/ethylamine.mol,sha256=KzA-hX5Ek3FXXDtb7SLzUMb-7V3qIJWCL4QaPvOaXbQ,970
173
+ molSimplify/Ligands/ethylene.mol,sha256=sZfU0EeEgbBg2VGbdOWCOe-GIyXKPJlXFmZ2vHN4Ps0,602
174
+ molSimplify/Ligands/ethylesteracac.mol,sha256=14qavs9W-VG6GS38SO-ePhyN2RfkMdPhLBlUoM1HzMs,2460
175
+ molSimplify/Ligands/fluoride.mol,sha256=0mgFpLOuTBgaNOCCwMziYLDjYalYM2HqNyKjBkcg8ac,160
176
+ molSimplify/Ligands/fluoride.smi,sha256=-HKWwUZUjxSMXtBQLiVyavj_PILrS7XzVrCnl31BSWA,5
177
+ molSimplify/Ligands/formaldehyde.mol,sha256=4IJj4-iSbPbWLCTkCy7mdz29p21450OhVyet7jZjD3U,418
178
+ molSimplify/Ligands/formamidate.xyz,sha256=jTlrg-z4xw-Nuka-wjce_PAj4RJ4VZjNzTFPszyOuMI,243
179
+ molSimplify/Ligands/formate.xyz,sha256=m8DCcp59-EXRM1Q7ipT4bMgUuQCz_RDikz6Td5NFU3M,200
180
+ molSimplify/Ligands/furan.mol,sha256=ZFxpNA2ANbsgCEAXyDL7mctrVIVvllYYKBoimL6q1Bc,900
181
+ molSimplify/Ligands/glutamic_acid.mol,sha256=JLJ6K0fGBQwWvkFG5yVNEHp6pT15NAm7bxJ5d2rKlOc,1798
182
+ molSimplify/Ligands/glutamine.mol,sha256=Wn1JyJvy75MAEi51pIXjFQ-phPSdDyJG0v5uluAjVq4,1890
183
+ molSimplify/Ligands/glycinate.mol,sha256=j7NwE1Oqn4pHypq0EgGQ9gGyvV76XqffCb6F4nd_MQI,919
184
+ molSimplify/Ligands/glycine.mol,sha256=4sNoLpEzoqG6ljv5rz7JAwHIcEGdh2q6edztpITbZMI,970
185
+ molSimplify/Ligands/h2s.mol,sha256=yhh4W-CiARgPA7prM30rE4dZKRPl4NCmP68gHQ5rP04,386
186
+ molSimplify/Ligands/helium.mol,sha256=ijfTahogPS7rjRm03P3wPqOuhXbKBPZi9hcE2bDoHqg,127
187
+ molSimplify/Ligands/histidine.mol,sha256=FhifwvOcsQj7xdOA9G9qxXJzq19P-pdwQ2DY2fOs9S4,1912
188
+ molSimplify/Ligands/hmpa.mol,sha256=kniwCnwoIJL08qvjm6nYsAAarzL2E0YHyN0tTINcHi0,2718
189
+ molSimplify/Ligands/hs-.mol,sha256=UO_sLRyjL7NhkjYTfwFigpSRoV7Taz2GO0LRC0biMbA,314
190
+ molSimplify/Ligands/hydride.mol,sha256=Xc7kxEy5qnlXueW1628hVfoTlwUeZIQpfhzGdV3_YuI,148
191
+ molSimplify/Ligands/hydrocarboxyacetylide.xyz,sha256=LtdcN6WvUt7i7AoMGCHDXaTkMh2lFShJW1eu9LS3nuI,243
192
+ molSimplify/Ligands/hydrocyanide.mol,sha256=q5iK9OrTlnj2gIBzWMqPuhj-i2GboRhmMl99YYux5fQ,326
193
+ molSimplify/Ligands/hydrodiazine.mol,sha256=CSGtXiHbVCqpPyhOl1-VkMruiJWrsQFfRMgeiQptNjs,1360
194
+ molSimplify/Ligands/hydrodiazole.mol,sha256=0NItNWLtVYi68KRAr9B5FVmKOFK0bGoi_8Bf_CE3_uo,1084
195
+ molSimplify/Ligands/hydrogensulfide.mol,sha256=JMuWRrpYRdbqHbTnb3pbkVisKjfk76B-xvUGz9oZSpE,326
196
+ molSimplify/Ligands/hydroisocyanide.mol,sha256=tSEAOoK8ku0iPden2WzLJTRXoTt3cA7UZE9vv7wijUk,352
197
+ molSimplify/Ligands/hydrooxazine.mol,sha256=67rdM5ZDCynSmqa-irSvTz0AP4zZtDERpAUQEnzOXp8,1268
198
+ molSimplify/Ligands/hydrooxazole.mol,sha256=IUFZQM9T6khYtXPKEG3NudtnEJV26SgICpy9uNzE-Ws,992
199
+ molSimplify/Ligands/hydrothiazine.mol,sha256=n7rUGljQ-rYTeFLYxZr1JuxExV5JDOv-szzRIqUUqWo,1268
200
+ molSimplify/Ligands/hydrothiazole.mol,sha256=Dg28sn3p0Dzp0TpcTsEqhF8LvTm1IDGCCYeaS85QOoI,992
201
+ molSimplify/Ligands/hydroxyl.mol,sha256=SiA-kZBdnw4oh-IaLAxgWbDt6fSS6fDwt37zSuy5060,252
202
+ molSimplify/Ligands/imidazole.mol,sha256=k4h9ZQBNUcnAKMRPikDechjfxMrpXTfFi0hpMWbu9gc,900
203
+ molSimplify/Ligands/imidazolidinone.mol,sha256=zVwWHFt88fPSZ8DUzPf1iyro67sd1JnSxYgdleP0Jno,1176
204
+ molSimplify/Ligands/imine.mol,sha256=3SJBfoTVGbiMUaOrD821Cn16uSuTItegrdDJxkRbuH4,436
205
+ molSimplify/Ligands/iminodiacetic.mol,sha256=KAMJ_9vFuiJWmtMpO936TpqO4J4zfnRDVGs8Yuve5xk,1364
206
+ molSimplify/Ligands/iodide.mol,sha256=cXcSuBZR6uGbSQ0t2_C0MjGN4AxJmp5SdJHbNfVod6M,159
207
+ molSimplify/Ligands/iodobenzene.xyz,sha256=h--RunBrPvYItcgoGUxZyMlG6wGQddYJao0sCwPlW48,484
208
+ molSimplify/Ligands/isoleucine.mol,sha256=1k-p16c8JvAlR_KJO9qjAX8ZtHOvuHWuaamoh0WreSM,2074
209
+ molSimplify/Ligands/isothiocyanate.mol,sha256=Oj-36_cpIFa19ndV0smhJO5YUfkmqAhYxu8pgGFVbQ4,344
210
+ molSimplify/Ligands/leucine.mol,sha256=bCqNOzqG0tPyfDiofMl52yKB7macidCZKwQgXrTbBAM,2074
211
+ molSimplify/Ligands/ligands.dict,sha256=8yCQMC-vqTQwADo1T-NOMhj8hY0JUgAuKpZrToByTlE,15313
212
+ molSimplify/Ligands/lysine.mol,sha256=H38gdlAf9E5pCDVugZzxUlVXYNmjlbBmrQQXk56RASY,2350
213
+ molSimplify/Ligands/mebenzenedithiol.mol,sha256=nNSJdPtGldZDlQYNRoxg35zMsKNIhLM5TnEBpw-KXvs,1478
214
+ molSimplify/Ligands/mebim_py.xyz,sha256=89rN3E2hY5hkmkerpAmPNxk9RBMiWIxtCNmyee3vWYs,1351
215
+ molSimplify/Ligands/mebim_pz.xyz,sha256=MzRu15rtA310DIR-BHr0phXBMNIPXauYyWy6013hUC0,1302
216
+ molSimplify/Ligands/mebipy.mol,sha256=hSIwR5suOCpK_ky9du7HSwgC9m-tomfmShvTatYuRh4,2486
217
+ molSimplify/Ligands/mecat.mol,sha256=DoGjVhh8w6993bBk8TUA3wLDwRyGELh4oXbmf1yrw4I,1478
218
+ molSimplify/Ligands/methanal.mol,sha256=rE3oYTpWHs8KpFJTq9MafY-s1bTvn_8SNkGo7g-pUyI,344
219
+ molSimplify/Ligands/methanethiol.mol,sha256=RV5xg4BDOfN6eRowSO9MoriYOZsa4QqHt7fulwc9jP4,528
220
+ molSimplify/Ligands/methanol.mol,sha256=_yknyP_0W72dIE2oUvdzhZb_K-5ZmvyiZ4rOa0ZpZls,602
221
+ molSimplify/Ligands/methionine.mol,sha256=VR9pcLgE-B65r2S86zJL8u8jm5-GL75OI1tIevSE-KE,1890
222
+ molSimplify/Ligands/methyl.mol,sha256=865Auco5RFOwSo62uGPBrtx_-Vn1l2GAWKpqakhQjj0,436
223
+ molSimplify/Ligands/methylacetylide.xyz,sha256=bAfcGNCx78ZXMzYoJCqLJhnV_Bd6J2JP2D4-R-07NzQ,299
224
+ molSimplify/Ligands/methylamine.mol,sha256=zBetQ_6ZgGvYEq4nYhQeh8jvu55dxckEhB3Yvuhiiwc,712
225
+ molSimplify/Ligands/methylazide.xyz,sha256=WjaD7vgacNnJ35sv1rVJfMq-WPNWwkwF5m9JN8vFlnM,283
226
+ molSimplify/Ligands/methylisocy.mol,sha256=IiwINsUsIn95xA99ZTAd3LXSIy7MP-cUpvT75jpRwlU,628
227
+ molSimplify/Ligands/methylpyridine.mol,sha256=n75O2468qoEEurr5bs9Gur06X3FhPtlx9IFIMVqlHwk,1360
228
+ molSimplify/Ligands/n2.mol,sha256=x09gDa9W6fwWc7eCriIPNommxuFWD4Cm9KiK4uwmeBk,297
229
+ molSimplify/Ligands/n4py.xyz,sha256=KpWgFi_m45t1_7jFBfWvdElgNTWNVkBqUbPbISsbp0w,2429
230
+ molSimplify/Ligands/nch.mol,sha256=mTMNam9jbWphq5qLrIaM6hWdxKFZMony-o1bcm5Fgwo,382
231
+ molSimplify/Ligands/nco-.mol,sha256=wOldhwR_mxO_9T6VdXUVt1c-NIbvWkW43akUb9ElnBw,392
232
+ molSimplify/Ligands/nethanolamine.mol,sha256=ZBdbnYOxs2T73Z2bkjuKdFAMTRjN2jhjdvWk7z736EI,1062
233
+ molSimplify/Ligands/nitrate.mol,sha256=eG6L_dmvdh-Q7yo7EDjzROUsKL4EY0IdDaID3_h7Kn8,510
234
+ molSimplify/Ligands/nitrite.mol,sha256=wNZwqRVRgSIN84jhPJbmEFMaP6DT4epAwvgKOTAca3M,408
235
+ molSimplify/Ligands/nitro.mol,sha256=bLqAXYcaFkcmXTPOzKRg-R7W-e6Bj0-tK4DjAceu68w,344
236
+ molSimplify/Ligands/nitrobipy.mol,sha256=TAxzsu1lcQEAQPKMZQcS5dLx9zFNBwQf0V8fftyJ2ts,2302
237
+ molSimplify/Ligands/nitroso.mol,sha256=uvWUbfLzI-4jPAV9ltfU93v0_oufOiF1nuSfo5tWWqo,234
238
+ molSimplify/Ligands/nme3.mol,sha256=j0cROGMq1x9_6fod5h7JdvXSaA22Aj4OAibzUtVrGyk,1246
239
+ molSimplify/Ligands/no-.mol,sha256=i2suNCxgAk_JQCbKR2aK2s1WbgDY9vq0wNNTLQ0SNAM,336
240
+ molSimplify/Ligands/no2-.mol,sha256=Qv0O1bHWACqP2dzcwNbSj4elKk6t7U1GFZIJy9yXvXM,404
241
+ molSimplify/Ligands/noxygen.mol,sha256=KuMchcK3DyVz8W9OWAa3oMNxP6SvVm9PW07xfo_jTAs,234
242
+ molSimplify/Ligands/ns-.mol,sha256=kJxSX5FVNTKs6TXSg1KCX9Yqij1Htp-1Fk9mHhNBTHQ,340
243
+ molSimplify/Ligands/o-pyridylbenzene.xyz,sha256=fNqYQqjuKDdeg5i2lh3B9xpeInWLROJ8EjL2T6CE0GY,844
244
+ molSimplify/Ligands/o-pyridylphenylanion.xyz,sha256=Dc7WWj2aSq3AvLFxt_souPVTDz5HgjzTPwYAYO9YsV8,804
245
+ molSimplify/Ligands/o2-.mol,sha256=jzFoOqmh9g40ZvyVapANjaahNTKACdACcPNxj8so36I,251
246
+ molSimplify/Ligands/o2.xyz,sha256=uP0fEX3fZwoyYdPDXt5dCp9NJCluI-ACZ6V8k44TrKo,101
247
+ molSimplify/Ligands/och2.mol,sha256=vMbEy0vPs2Sl5LBZgXXxo_10eb0GbzknNUIMLSyK6TA,472
248
+ molSimplify/Ligands/oethanolamine.mol,sha256=ZBdbnYOxs2T73Z2bkjuKdFAMTRjN2jhjdvWk7z736EI,1062
249
+ molSimplify/Ligands/ome2.mol,sha256=QYfDXAwnkdRMtmT8UNabe89vErdEEJujBge708TTmCg,878
250
+ molSimplify/Ligands/ooh.xyz,sha256=WH_sX3WAW_4ZB96OisFOQ6kKkDuwyzSOkfIMLrushiw,150
251
+ molSimplify/Ligands/oxalate.mol,sha256=X52IfJS1C1dRwwO6IlZITiwTPrvoWvBqjOG9ytsmAVE,628
252
+ molSimplify/Ligands/oxalate.smi,sha256=DHdqYH2Sw0aSKNM8ueVo0wi5vheEpepv9AuWkrXDAUY,21
253
+ molSimplify/Ligands/oxygen.mol,sha256=JLm_gorrhGUUXG5UPYMocFAJBlJrXd3o2_z5L56UGkw,160
254
+ molSimplify/Ligands/pentacyanocyclopentadienide.mol,sha256=RxXldWtMoWqNdVcQpvip1xOmsbB48h7FQBlkdS098-Y,1470
255
+ molSimplify/Ligands/ph2-.mol,sha256=9AoNl10cPKeCedNhQEhl07FAT8nRNbtyXw_wkxAVkq4,397
256
+ molSimplify/Ligands/ph3.mol,sha256=8b65eMaW1puX68UIfshM2Bq7KkQ1V3VqF9jdsOY-7MA,468
257
+ molSimplify/Ligands/phen.mol,sha256=p5fPQW7kg8xyu_c1LV1QhHHe472hw6v6_AQ934OlKsE,2140
258
+ molSimplify/Ligands/phenacac.mol,sha256=v2Ty2atsADA04SFnGlFKcMuNkIHdnDCHCnSCZ8Zuqf0,2688
259
+ molSimplify/Ligands/phenalalanine.mol,sha256=Ffb8leevR9mnGAyBOoVJj6tCJ0Cgpi6hBqhWcC18fdM,2188
260
+ molSimplify/Ligands/phendione.mol,sha256=GK6giCwsdYdg1Zsfwj7LbiAxx_pnaiFzoeWRR89t3Dg,2140
261
+ molSimplify/Ligands/phenphen.mol,sha256=DsNV1Unn4N_-1sWdZoxS9-tEpy4eLgzK3xwyBC3IV18,3196
262
+ molSimplify/Ligands/phenylbenzoxazole.mol,sha256=cCeY59Be31wM1GQgFGhYgWZ2R8pasqHTOrVwKKRGjrM,2250
263
+ molSimplify/Ligands/phenylcyc.mol,sha256=GDpe8go6wFh8lLtm4rpuO_HK8zFOl917wpHeL7Is99g,4348
264
+ molSimplify/Ligands/phenylenediamine.mol,sha256=Ra2Mc_LIsVFUrK33oc9Yh0b46tcPyEN2k2oHVp4JA0Q,1544
265
+ molSimplify/Ligands/phenylisocy.mol,sha256=M_f2Bkkq90WppRW9O1gukh-Q9qiCdypBDY2aaikGisE,1294
266
+ molSimplify/Ligands/phosacidbipy.mol,sha256=7kS2kzsUxUByfy7rs9EZvcNZaZLSGfMLF1iFWFqrWjg,2854
267
+ molSimplify/Ligands/phosphine.mol,sha256=opXiDYFZReHU_xVoOlotxJct0OI9WObIEebNb7CZPwY,436
268
+ molSimplify/Ligands/phosphorine.mol,sha256=SpcB5u61Lf3oNL4Dq8ChbqSNiURWQYWxZ58_UmCdf3w,1084
269
+ molSimplify/Ligands/phosphorustrifluoride.mol,sha256=JvmeYNm37qvhEYPJf8CRmx_w2HBP5CsorEuX-jwesOE,476
270
+ molSimplify/Ligands/phthalocyanine.mol,sha256=uibv4CjkRXNGJ8fF7P-pwPvOlvXBVcp7M2g8zm7Fz0E,5426
271
+ molSimplify/Ligands/pme3o.mol,sha256=zg7I6ezILTR4cDaC73tKO8CfH2qKfLpvBuOrxaxLYPg,1338
272
+ molSimplify/Ligands/porphyrin.mol,sha256=X49qpbpdEPk38zDNJP2cP2BwQKBDezfHeDFphI3M6Zc,3498
273
+ molSimplify/Ligands/pph3o.mol,sha256=30_6ZwbhHH8KaNN4qeEptJER_XVPWq7bRzWtJHkoL6c,3336
274
+ molSimplify/Ligands/proline.mol,sha256=2abP9IwEY6pMMe8qZfeXymCTxvlOdOHRK55X26D9Nlk,1636
275
+ molSimplify/Ligands/propdiol.mol,sha256=RulEZsnmKtySaOQlUzIgpj7QZnkD4yc2YkZ9tynWy1U,804
276
+ molSimplify/Ligands/propylene.mol,sha256=rfu4NUIjIQxSn84XRIn-uieyKAOSsvuP4VSHJfSX0jM,896
277
+ molSimplify/Ligands/pyridine.mol,sha256=aAoS2Llp2aqOrdbBr5miJq_h9AfBGMBFc-U7L___a_g,1084
278
+ molSimplify/Ligands/pyrimidone.mol,sha256=PKWOk3IP7b7xFcGtNKI7By9Ri2ALHiof2amBmeaDvZI,1084
279
+ molSimplify/Ligands/pyrrole.mol,sha256=cidoshTkR2gRvTvm34OvP8JXcTnIX3C8AyhjHMwZvk4,918
280
+ molSimplify/Ligands/quinoxalinedithiol.mol,sha256=DMVP8cc5WaKiEOPtbbJJgfQ1hB-Hwvy_nFJ6aUYX8Z0,1592
281
+ molSimplify/Ligands/s2-.mol,sha256=tKr0alrdeFMCVI1o9UluQCWEZ837aNhxjx0HuFvS3ss,252
282
+ molSimplify/Ligands/salen.mol,sha256=2XQ8i_dioj2hLrDGBmkvKfziOCo8VUvQD6RuNmgIVIY,3248
283
+ molSimplify/Ligands/salphen.mol,sha256=hkaMGMceYANMJMfKnimh7JJs10YAAATZsJH0mNjRRr8,3638
284
+ molSimplify/Ligands/serine.mol,sha256=nSFL49ToHj_suy6ikd6RwOR6z3hP_IDXuJb1eXa4fTc,1338
285
+ molSimplify/Ligands/simple_ligands.dict,sha256=uFIqHOE6wM2t_t3Jrl1orEqat3LS3NYxe8qi7HivY8Q,182
286
+ molSimplify/Ligands/sulfacidbipy.mol,sha256=ZR6V7KaLSTcrBE5x1OIHUwTz1IUthK_yfINCckbnRd8,2696
287
+ molSimplify/Ligands/tbucat.mol,sha256=2U98CG6uljv_AbvrG8_cz0j8y3v8bpL1pkCj2ccaon4,2306
288
+ molSimplify/Ligands/tbuphisocy.mol,sha256=CBBkW949JY8H8e8brhPXkrQViTSS4A-4aWXHlzjBuk0,2398
289
+ molSimplify/Ligands/tbutylcyclen.mol,sha256=8DyVhsAXu9w1dbbGRMR65LbGoSyfKlTsBAgBKlLZuOU,7616
290
+ molSimplify/Ligands/tbutylisocy.mol,sha256=FyioCAjb5QilPgr3tQDDyiq0c1p9efP3XnKT8JTbeAc,1456
291
+ molSimplify/Ligands/tbutylthiol.mol,sha256=XQmXn7K5s1WrkXBjHxVlHCza-FmUoV0CJOckf86zHtQ,1356
292
+ molSimplify/Ligands/tcnoet.mol,sha256=yyvc0YPjyRjFgxyhmISBdCCRd7eqSw4WT96kJF2SeK0,1840
293
+ molSimplify/Ligands/tcnoetOH.mol,sha256=DrhOZBFIdLrOY2eQNcc-ddaYeG9tdupcCgrgGYbGDtI,1908
294
+ molSimplify/Ligands/terpy.mol,sha256=n_F1uz9na91qeklC2dMHMhVHWEQCFkorANFJttPjjfw,2784
295
+ molSimplify/Ligands/tetrahydrofuran.mol,sha256=J11l5wOl2c6Xb1bTPQ2_P5xsTd7nkI22MsZ4QhQyZgc,1268
296
+ molSimplify/Ligands/thiane.mol,sha256=A-OEYV6tUasfqCGE4CfvqOUerm6lDlzlHNDZCR4HO2I,1544
297
+ molSimplify/Ligands/thiazole.mol,sha256=LrTFfIGUAp_vnBuAU-hAImidZk6KWW3AIxnucAcxfFE,808
298
+ molSimplify/Ligands/thiocyanate.mol,sha256=U8XAgjMCnY9Mupiyh20E6dOc8u_oNLKKJNRNYJTTpgs,344
299
+ molSimplify/Ligands/thiol.mol,sha256=gguNN-rcN1JvBs-vvyCgQ8eDGvup0D-NC0EQH0Anfjo,252
300
+ molSimplify/Ligands/thiophene.mol,sha256=0iRZsM2HFp1eUideyCT3jhVnJmXIN98tBWO6MLyOUrk,900
301
+ molSimplify/Ligands/thiopyridine.mol,sha256=arByQU2gtw3YKtPDmks14k2HuGzG4RwWSVY5zQvv0JI,1176
302
+ molSimplify/Ligands/threonine.mol,sha256=qFLxWFQdI6r4zqAPjOrKbjVDt7ZprBwmShYMPV-93MA,1614
303
+ molSimplify/Ligands/tpp.mol,sha256=GFKsxSauah5W44ML5JUu24rVVFStZtthzRmKU7hLP1c,7240
304
+ molSimplify/Ligands/tricyanomethyl.mol,sha256=_EcjROZIQjU4iRN6eM6xx2jXIYhu_8WNc6lXBfRWzDo,712
305
+ molSimplify/Ligands/trifluoromethyl.mol,sha256=mlUdOZXfihYrZ3FiXBV27roqQ61TpbyR4xXnbP4_yzU,436
306
+ molSimplify/Ligands/tryptophan.mol,sha256=nYx1qpxqrbBBU5WWlY-uRo3vYXEtX0l60DvdK7pucEk,2578
307
+ molSimplify/Ligands/tyrosine.mol,sha256=-bjU99Duhv5anlTFjPaDt9CkH3KNuOgHelCLtATZNJs,2280
308
+ molSimplify/Ligands/uthiol.mol,sha256=LYlSx78P5glZMM_P70OgjSYlYrVIztauxqVCuhE7l88,344
309
+ molSimplify/Ligands/uthiolme2.mol,sha256=TgiNnAjyWC7cE2U6WEZsUtbTG8p6nKeJQGrhgIcb8C4,896
310
+ molSimplify/Ligands/valine.mol,sha256=lZG1YoaZOKg3kQYkVZsfskT2v1ubdYiFkdg58Ay6Vls,1798
311
+ molSimplify/Ligands/water.mol,sha256=R05dbghRoLbgZTGKAi2wQXBQLdlFXZlmsnKSJXtqOBY,326
312
+ molSimplify/Ligands/x.mol,sha256=xJIMqZEcwcFmRCNVph1SSaFAhOPYRrkKpBeVY1tlexA,141
313
+ molSimplify/Scripts/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
314
+ molSimplify/Scripts/addtodb.py,sha256=VD26HWu4NMA8C4k5qYfjxvl1ekAo47cOvArKbNyjB-E,11771
315
+ molSimplify/Scripts/cellbuilder.py,sha256=d02Zo0xK7y3PtT56v7t1kf4au8kDdYIW4XB13wuVn8g,69487
316
+ molSimplify/Scripts/cellbuilder_tools.py,sha256=XYbdT56hrrUB0lNG-vyBXpf1RDBcOJbrqG2kk181yQQ,22623
317
+ molSimplify/Scripts/chains.py,sha256=ThwzpgG8rqmCgKT23JZFAxiGPtdzbdoECoy-AWCeGW0,10527
318
+ molSimplify/Scripts/convert_2to3.py,sha256=evB4YPJv6GVbRtHVBuSXyWwFFrgdQthrvsNZ68l79sw,561
319
+ molSimplify/Scripts/dbinteract.py,sha256=Cc9L5qFU8Ect1boipnRKb5-X6xUvYk6fm4rNoKd2ths,23320
320
+ molSimplify/Scripts/distgeom.py,sha256=dt_bJWkivYD-dBp6ghJrzVo_gMP_QHAkfvWFSkDeNjI,20757
321
+ molSimplify/Scripts/findcorrelations.py,sha256=e8fg9ZfMS9v0N3jaNQ_qjRBgocAPk4os_xA4JnvLFtc,11952
322
+ molSimplify/Scripts/generator.py,sha256=NkpjwvWo0sHZh9aKcFQZ3IVA3UXNhSIOA64doNy82YA,10319
323
+ molSimplify/Scripts/geometry.py,sha256=0tGfZeTxZbSSzRzGfnvy9P-gVW1NIDePCm3DuIw0PGo,33557
324
+ molSimplify/Scripts/grabguivars.py,sha256=mHgXKod09UNceCNLQSD8VMxgXp7xZugrL8iFX3D-LKw,30518
325
+ molSimplify/Scripts/in_b3lyp_usetc.py,sha256=97T88kPfYhj_FW9kR-_nDqVleZKPn7ufP3I2JCkTX74,5067
326
+ molSimplify/Scripts/inparse.py,sha256=mP-e15qcjifg72K69N3VpDqtEeKlviG8kxg19T3sGS0,76205
327
+ molSimplify/Scripts/io.py,sha256=0o3mZgCtPRiaPmS0n_x7-SepbDiGtS7oCNVa0JFMMcI,43872
328
+ molSimplify/Scripts/isomers.py,sha256=2QhypZqZ9sF6CeBP3CnUYzIbSJW2jHfNER7PsGduH3s,16362
329
+ molSimplify/Scripts/jobgen.py,sha256=Ud6svSB2p5GhEnf1TOAQPXN1H93h7ORqb2_Zhr2xukg,9463
330
+ molSimplify/Scripts/krr_prep.py,sha256=dEN7csYBM0acDBYFjwBs5B5WzHbpOJG2mjuqmG9XNqQ,51771
331
+ molSimplify/Scripts/molSimplify_io.py,sha256=kVtARvZp2Ev38_sJ_ULL3diF1yL40XHauVrooUvcfVg,763
332
+ molSimplify/Scripts/molden2psi4wfn.py,sha256=e6mrclSCiXvYQ0otK5mXpuBKfwS0UOcY6MMB620Q4e0,6013
333
+ molSimplify/Scripts/namegen.py,sha256=JFoUbOmMMBe9mAMd61_HQm3T8VGyJKFFogzq0OkG8KU,802
334
+ molSimplify/Scripts/nn_prep.py,sha256=ts253Ua30UY7N8i1U4zf5BSoRvoWu7TzPFAC7iN-JPw,21219
335
+ molSimplify/Scripts/oct_check_mols.py,sha256=1KtYrtufvh4bD1MJmEAZH2cu8H8pA-f9hrlflvPq7ZM,34175
336
+ molSimplify/Scripts/periodic_QE.py,sha256=6Aid0gvepeEq4--Kacs_xDRsCJb4okHXReNhgJjf0Hc,3503
337
+ molSimplify/Scripts/postmold.py,sha256=e48Fjzl9WbyNXJZ2ZF145zAj9E0kf3p-_9e5leZ3URg,10783
338
+ molSimplify/Scripts/postmwfn.py,sha256=WH6_BXf2rivHLzeC3qMXsGUv9O1N35NdvhbtdBG8FfM,26662
339
+ molSimplify/Scripts/postparse.py,sha256=uRK2puQp2y2Nft4ii53_v1TsbXf9noIm9bzyH9L2rj8,19991
340
+ molSimplify/Scripts/postproc.py,sha256=Qf4l07O9ul8gzwIm850YCEqoeiULUh8qNKGThAIGv7A,5486
341
+ molSimplify/Scripts/qcgen.py,sha256=ItCn6HxEaXa2HiH74GR8SsltmYgnyFU8E7_UEIr76dQ,53046
342
+ molSimplify/Scripts/rmsd.py,sha256=IS615d760eqRRDVhlVSEnMsbfDzDiTaq4rdlVua56Jw,14009
343
+ molSimplify/Scripts/rungen.py,sha256=qraLtF73euk2uVEDASxcBtUNrC7y4NSlyjmi4zmtdqM,27881
344
+ molSimplify/Scripts/structgen.py,sha256=bLbcEl7EvbpiY1WXf-FyCLORGbGIIfUP1TJnrvAL3Ys,123908
345
+ molSimplify/Scripts/tf_nn_prep.py,sha256=-2r6l4sTlSqhfJQmtzP4Pz90NQHCh_pPnkpupEhgB9c,38632
346
+ molSimplify/Scripts/tsgen.py,sha256=BJ7ansFxivEGqh9JSuvouC0bQMz72kI7lI7wF6VNUtc,12547
347
+ molSimplify/Scripts/uq_calibration.py,sha256=XO34Q6kjil7uFIjKS77XaEfvj2t8FEVNRtxBqXeT4WY,2387
348
+ molSimplify/icons/chemdb.png,sha256=BOcKJSNdsr-afRUbiGtPD8Cj9G3k5RSAEOa3S2Nrwso,10375
349
+ molSimplify/icons/hjklogo.png,sha256=Oy2GUFhZ6xQUjzAaWidSfvYuSPEEfvnRrwW3H-8vb8g,22983
350
+ molSimplify/icons/icon.png,sha256=_JtksK67caMQNsrZFyNcunvvJZBtM6Lvt_uILwSdZyA,730912
351
+ molSimplify/icons/logo.png,sha256=eIOZD7smUkcbw9wOupV3v0QdOFndkEle8ooPvFNZqPo,95418
352
+ molSimplify/icons/logo_old.png,sha256=jdGOAXjNjdORyRTLmn39RwC2ciDBARMupUaL_iwDdxg,5892
353
+ molSimplify/icons/petachem.png,sha256=8QY3LLp5Rb_x_1fThy2Usl38-n_8X_vPwXvvO3Y-JfU,22093
354
+ molSimplify/icons/petachem2.png,sha256=V0VqRqPvxJ4AlO0HHnqhl0pL39LsG_BbEKV8yEqEQnY,249151
355
+ molSimplify/icons/petachem_full.png,sha256=Gi2h7JKq2fDNPosn_0hFNYt6z_Gk_YD9XCILewcGxMs,40407
356
+ molSimplify/icons/pythonlogo.png,sha256=0gTVLOQImQ3GYexs9AMSJx-lbx7wQ2ruP_ns5vVDZTo,198701
357
+ molSimplify/icons/sge copy.png,sha256=oF8-ME3gwDKsGlt_N1IC7IJ5Xt9iIgP1O_pa2nKnwX4,3794
358
+ molSimplify/icons/sge.png,sha256=cemKGYEELOZDT-LiPt_sijlez-doJak3dpXfqDfE_nA,2493
359
+ molSimplify/icons/slurm.png,sha256=Gve1y9vlUvu1I2PDhIaNd236FvOCCP4COrNSdYTI_YY,5783
360
+ molSimplify/icons/wft1.png,sha256=ZoAPdOK0nQVeFfytb-nRzV4kO2a5TG2B0okInqLSw1U,98018
361
+ molSimplify/icons/wft2.png,sha256=EMxCUQCtgfuFOeVqtTIZYYFWcQb8NdOqXJqNM9iFOMA,50722
362
+ molSimplify/icons/wft3.png,sha256=5z_N7cGfwr0a5ldyYyc_jxXsyIS19wCo_knMQ3SjDZM,152437
363
+ molSimplify/ml/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
364
+ molSimplify/ml/kernels.py,sha256=KCindvMJxmBx8cYj0YpQHnusj6t-zC_Cfoir_7R3Ozg,945
365
+ molSimplify/ml/layers.py,sha256=jQgyJrBLSvvHPYj4eFoqGnCXrf82FVVI1spafpzPuZQ,841
366
+ molSimplify/molscontrol/__init__.py,sha256=GZq-B8cPvnmGg4u772jWo9GFUuAEoHLxRWnd9Z8fADM,380
367
+ molSimplify/molscontrol/_version.py,sha256=7tF9kPBQ9k1sng_PFFVW4U6aNp-WUFQtLfg1U-JpPPo,18532
368
+ molSimplify/molscontrol/clf_tools.py,sha256=I3S6E_rSeRNNmvHJE1Z6q8rQjiyy1RcmfMq9c7894ig,5141
369
+ molSimplify/molscontrol/dynamic_classifier.py,sha256=5BJ7m6xAgnBHW_IboAxsU8icRl0fAFnyUWDp4xPhNBc,24561
370
+ molSimplify/molscontrol/io_tools.py,sha256=pOtESbCRIRVDqukS8awhOnt-v6Nor_Gor-4Let75L4w,13473
371
+ molSimplify/molscontrol/molscontrol.py,sha256=uaBEzBYFp0jjOa0ob10UD5WSnkfwZtK1_DLUBLsEixE,1312
372
+ molSimplify/molscontrol/data/README.md,sha256=2yzWDuvEc2PZpGFW9-LXvivSqrYssEBOpBx28qEJgxs,1136
373
+ molSimplify/molscontrol/data/look_and_say.dat,sha256=cK3QM68b-ihnQ6QrhXa8kIw1gcp0Om0i1YFcplBbE6c,334
374
+ molSimplify/molscontrol/terachem/jobscript_control.sh,sha256=iNYGCCGlJU5ZNimvenuJXAUZ2SzLArDMzfdXktsUnQ4,486
375
+ molSimplify/molscontrol/terachem/terachem_input,sha256=tg-RNhaOd-zxYm6UBg4CBw2KJaAnJTWGnhFGzi9jBTQ,328
376
+ molSimplify/python_krr/X_train_TS.csv,sha256=ZYykvCH9j62hxl7snNaWdbffdtULS_lt8R246NxJl0U,66732
377
+ molSimplify/python_krr/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
378
+ molSimplify/python_krr/hat2_X_mean_std.csv,sha256=JQvTHO76CiMZ1mSxTeJkzf-xBbr3C2Q_5f689855-NE,11974
379
+ molSimplify/python_krr/hat2_feature_names.csv,sha256=70r5RyiKjuW5rwX_57YyAwTRXy5Gg93pVawm7eRwhk4,779
380
+ molSimplify/python_krr/hat2_y_mean_std.csv,sha256=pRsHTLzNCockiV8jOtQWK7zDlKH3IADoQddM0jH4HVs,54
381
+ molSimplify/python_krr/hat_X_mean_std.csv,sha256=bfZXWEE0gYBUtxTzAUzUP4-mZiNw4e0EsC2BoA7QuyE,23972
382
+ molSimplify/python_krr/hat_feature_names.csv,sha256=Qy9uN_wZti81uFpIQj9E-rxdV6JngeFaUC4hNAOTqCE,469
383
+ molSimplify/python_krr/hat_krr_X_train.csv,sha256=FIwNe15ZqtV6SmjImWmkKjRLTVNk40dlxjmMejbtCew,5984516
384
+ molSimplify/python_krr/hat_krr_dual_coef.csv,sha256=zBQ01-FgYZh4UFu03MdJy1VhJr9F3YMSMooevJWHQJ8,99173
385
+ molSimplify/python_krr/hat_y_mean_std.csv,sha256=5j1PBa90cQ4ANaaAVzGbBYdMFeLYutZoU_3HevfXXhs,48
386
+ molSimplify/python_krr/sklearn_models.py,sha256=xVZKX1vDwTXMxtSu4tliyOxsDrOgWcBcgr7v610j_vE,1554
387
+ molSimplify/python_krr/y_train_TS.csv,sha256=BlohjjxPRKyQZn2Bm1mLJXjZhYFQ6sTsUPDHMFhmshw,10451
388
+ molSimplify/python_nn/ANN.py,sha256=CRyBpzHRhUmYVmM9qbfI4QtWuTgc-sDLvIymuWNOjqg,7439
389
+ molSimplify/python_nn/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
390
+ molSimplify/python_nn/clf_analysis_tool.py,sha256=oKpVj_J83xFr0BIPzxrCME2YbF1jxUjZyVrR8k9olYY,4223
391
+ molSimplify/python_nn/dictionary_toolbox.py,sha256=AWvQM9BEwNeKD9SfiOH-MErA9cqV44EOCG86h2ovp58,1406
392
+ molSimplify/python_nn/ensemble_test.py,sha256=q8HLcZp2I0KH_Kmpfcv3zB49AY_vZMjGAvvmTGOpplI,14643
393
+ molSimplify/python_nn/hs_center.csv,sha256=F6cYQjzCIxfe29ihPJnE-mhH3MkeFGA60Ag1aO5m52s,313
394
+ molSimplify/python_nn/hs_scale.csv,sha256=yAIW6YQYisUWsruxJnims0-nS6zV-g6UZFaBfYq_Hp8,309
395
+ molSimplify/python_nn/ls_center.csv,sha256=WxEFFypkdh5KaH8fz5YsrNPNSH7-1yEi5tiwdEvn6pw,311
396
+ molSimplify/python_nn/ls_scale.csv,sha256=OBzQVEhuVPslTQHIbUJzWvLB00Wjv_JVHInfqyYOPio,310
397
+ molSimplify/python_nn/ms_hs_b1.csv,sha256=W0zBTHDPyjnz8mH7WSZPLTuLiKCg-m_bq-aAsDWKMgY,891
398
+ molSimplify/python_nn/ms_hs_b2.csv,sha256=MoF6fNhEf9ydZiOvhTXKPm09pgEFL7bpn9ZzMK8oGnY,951
399
+ molSimplify/python_nn/ms_hs_b3.csv,sha256=rfCZi1RXyWIYYtkchAAYIRS53wFpsWYffOAc9GNsZw0,18
400
+ molSimplify/python_nn/ms_hs_w1.csv,sha256=E9x6cIV_Ji3G5zhmQTk7oDuBrCWTsmNUdJjPYRNAr6Y,23107
401
+ molSimplify/python_nn/ms_hs_w2.csv,sha256=XbBrn4-uLWWTxr76rpnSSp89xi1ciDKAJWADrOTk_3Y,47788
402
+ molSimplify/python_nn/ms_hs_w3.csv,sha256=ZjOLc-eZvejr9wi4laZrluzDwPWVYeL-Wd3j_FL83V0,964
403
+ molSimplify/python_nn/ms_ls_b1.csv,sha256=asmr5Q0WKLaAR8ZrFdw0BEYfG6mMUVxbFHd83PVnw74,882
404
+ molSimplify/python_nn/ms_ls_b2.csv,sha256=8Ak82fgg8mPagZmqIy4OlUVbI0zslqSZMM8AgNebP4E,925
405
+ molSimplify/python_nn/ms_ls_b3.csv,sha256=U3p_-AVOr1yB2rW1_y9i_HgKKCOk8wj3lgdjIFDK56I,17
406
+ molSimplify/python_nn/ms_ls_w1.csv,sha256=hmzOxkLT-oor8jQl4t1NEYA0_IJZjPEa2rrU6dJfnLM,22703
407
+ molSimplify/python_nn/ms_ls_w2.csv,sha256=4T1mkxaDsjTLkkiNauAaswuwD9ydT_VUqVbPMTrH3Js,47011
408
+ molSimplify/python_nn/ms_ls_w3.csv,sha256=20g0pF9Y8qvB0pdw7LZRCd9nnIspUH-XYLk1TuU8wWk,960
409
+ molSimplify/python_nn/ms_slope_b1.csv,sha256=nbeI0vtjm0pb2QNhgjYrI1Kbpqa0cmRyRcB5m8Vk6-A,957
410
+ molSimplify/python_nn/ms_slope_b2.csv,sha256=ukoeXESIjqnW26wds0KC_Zj68_vf2hQTlZKsnPVaVOY,993
411
+ molSimplify/python_nn/ms_slope_b3.csv,sha256=4Qx7pG5zy5Vn16IHQH8KWDdAvUfmAzXqc81xan7pxsg,19
412
+ molSimplify/python_nn/ms_slope_w1.csv,sha256=Yc8i5oTtXxzj5AKIqdjZJvynOye7f2kBto7tEIftSKM,23139
413
+ molSimplify/python_nn/ms_slope_w2.csv,sha256=HEv5vyrZlh4_x-00XrNqmlVPGqSuYUD3qiyuBRHD9LY,50009
414
+ molSimplify/python_nn/ms_slope_w3.csv,sha256=sPTISkbWqL4WBpvDfFgn2GrYPSW8Nh_7z8tTsu-l-fU,973
415
+ molSimplify/python_nn/ms_split_b1.csv,sha256=TrEjKHkzQsRZJ-eAvgO-Q-8s74MoflYowwrD5w8nbWc,902
416
+ molSimplify/python_nn/ms_split_b2.csv,sha256=rg6G8dPUAt6c92NOy_XOaKJWPoCW_HXdrTmowezG73I,929
417
+ molSimplify/python_nn/ms_split_b3.csv,sha256=8yO-VjZOg4TQ3JxV9mg2vvX5tEoD8xggwBmbjpSlNO8,19
418
+ molSimplify/python_nn/ms_split_w1.csv,sha256=nxBVl4dd4BZvI2gpjcJH0UoU219o8T4HmBdrPGN5odM,22838
419
+ molSimplify/python_nn/ms_split_w2.csv,sha256=GK4ot8Vn3MbfcHj8BZBKlz4o2Yo0-pxhAHCWcchUOEI,46155
420
+ molSimplify/python_nn/ms_split_w3.csv,sha256=x_MSP_Kp2mc_3p-mvHxvsp0Nrk6z9pZ6P_m5aJimRsQ,966
421
+ molSimplify/python_nn/slope_center.csv,sha256=COoh4HZAHCJw8YH-AefPWRCLH6i6uluiF7yXwPHC24Y,277
422
+ molSimplify/python_nn/slope_scale.csv,sha256=ZK0pdVC4vyZfk_wXKEtSfY9xRh88DH6zufthlssfvR4,296
423
+ molSimplify/python_nn/split_center.csv,sha256=X2-ZdoU6NumbtcI4qaO6gpEZFTMm7TgugO-xFitC1CA,338
424
+ molSimplify/python_nn/split_scale.csv,sha256=NQ92bzzLYMOp39Q9uBQND0XCFWiJ91BcAkqMaCY_C2w,338
425
+ molSimplify/python_nn/tf_ANN.py,sha256=gDgFyYN0vHC7KjXeYzDFDb3204NTxA7rUFL486UMQmI,36862
426
+ molSimplify/python_nn/train_data.csv,sha256=XdeqMh6Ch8jVvaY_itsJ2iER7dgXxhs3OKTKz-tsiuo,434092
427
+ molSimplify/tf_nn/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
428
+ molSimplify/tf_nn/geo_static_clf/geo_static_clf_model.h5,sha256=iKvd6BisGIxLazF8Eqb4cSt-swpTe3HHWdunPx3xHww,1215344
429
+ molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_name.csv,sha256=OylGKTcEAsukWfhLiKblcW_gNnv6-fIJBO0_pyC3Kdc,71321
430
+ molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_x.csv,sha256=3DEgKXz1JmiRIgdogI6lIxTeNjAIUPGWuP28V6387yE,2035214
431
+ molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_y.csv,sha256=Jcw0e1-7XDsnZ4Uxo4KZnTe_4EcHfcxAwsWcx8mKl8w,8377
432
+ molSimplify/tf_nn/geo_static_clf/geo_static_clf_vars.csv,sha256=CKWaijSTEY_jQNiy0k7PnobgAbotVdJiOizz7ueCegU,1665
433
+ molSimplify/tf_nn/geos/hs_ii_bl_x.csv,sha256=chDEH8P6-lMGDsEkicSCCNw8JAZV4h3C-ldnl0sQg4I,1060858
434
+ molSimplify/tf_nn/geos/hs_ii_bl_y.csv,sha256=W1-9lKUoRZ0_PROyaOzLTBsutW8ZNlADGWY-r_dIah0,72825
435
+ molSimplify/tf_nn/geos/hs_ii_model.h5,sha256=B78optZ7--OzkqOLctES7hDflV34BItQd4Czb3mFFBM,444800
436
+ molSimplify/tf_nn/geos/hs_ii_model.json,sha256=v80Akf_lcYw9VK1tng1RzsCSKVeumI7p4X2Zamh3XnA,1807
437
+ molSimplify/tf_nn/geos/hs_ii_vars.csv,sha256=ijniWHSalV7rFdV_3AKde8gubbrTtpBV6_xP9tzHRzQ,1669
438
+ molSimplify/tf_nn/geos/hs_iii_bl_x.csv,sha256=Y_djsExH9weuZ0hHvRViFxnBDWHjBTPLvffM_rL41xo,1106784
439
+ molSimplify/tf_nn/geos/hs_iii_bl_y.csv,sha256=y5xeEG1EXjwAjjWowJr_7T1DS5Nv8zKHhcXqvnI1qjg,77524
440
+ molSimplify/tf_nn/geos/hs_iii_model.h5,sha256=tJj5Ft4bo-vEYyUUkCi_jq7Fg0FG2zGjGfrxhtDTcVY,444800
441
+ molSimplify/tf_nn/geos/hs_iii_model.json,sha256=TtL-mm6LgZ-Uc9hh-6s5DaPDARjtJDBWZs4dT1xtl4E,1807
442
+ molSimplify/tf_nn/geos/hs_iii_vars.csv,sha256=ijniWHSalV7rFdV_3AKde8gubbrTtpBV6_xP9tzHRzQ,1669
443
+ molSimplify/tf_nn/geos/ls_ii_bl_x.csv,sha256=lCDoHgskfPBvqZg4nEnUXu4ptyiTM4qFip9m2jMT1d0,925900
444
+ molSimplify/tf_nn/geos/ls_ii_bl_y.csv,sha256=x0DGxinmNUffRXM2MZCwHM6lp1bMyRMkHwA_c0lsiQ0,62984
445
+ molSimplify/tf_nn/geos/ls_ii_model.h5,sha256=R3WJtail7Pw2qlcIH2Sukz5rikdCBct8oax7G-Hyk1o,444800
446
+ molSimplify/tf_nn/geos/ls_ii_model.json,sha256=XAQtLCMN3YFsmFIQCSJVyxhkRBMjVeu_uNjpuedxGws,1807
447
+ molSimplify/tf_nn/geos/ls_ii_vars.csv,sha256=ijniWHSalV7rFdV_3AKde8gubbrTtpBV6_xP9tzHRzQ,1669
448
+ molSimplify/tf_nn/geos/ls_iii_bl_x.csv,sha256=Pk2xaf8pqFeHHFXoiZFKmC3WQdSOGi_KLDZw1BIaGy0,904204
449
+ molSimplify/tf_nn/geos/ls_iii_bl_y.csv,sha256=ir57ymesZRbYnq8FI2JwlUjqseio9rzMX8uDnYcgNE8,62842
450
+ molSimplify/tf_nn/geos/ls_iii_model.h5,sha256=Rvy2rSs3FspO12OwgoJyXLtMaXibePeEX9-CBm6RUX0,444800
451
+ molSimplify/tf_nn/geos/ls_iii_model.json,sha256=JcmFIOq_FMWIlvsTPfH1MhbjdfIlTv57bN_I5GWrhIY,1807
452
+ molSimplify/tf_nn/geos/ls_iii_vars.csv,sha256=ijniWHSalV7rFdV_3AKde8gubbrTtpBV6_xP9tzHRzQ,1669
453
+ molSimplify/tf_nn/homolumo/gap_model.h5,sha256=-daHEaYpzXddlFDFTk6MgD2O-qKAmG80TZT6-zXEclw,565248
454
+ molSimplify/tf_nn/homolumo/gap_model.json,sha256=dAbPDxDODNC6DcTazhuVd1rlrbs4rRdaG32RDsOMGUE,1903
455
+ molSimplify/tf_nn/homolumo/gap_test_names.csv,sha256=Xb40aSbOSGd2nE4OQtgfXRCTxnKAua8Lnc3T2tToP3k,6983
456
+ molSimplify/tf_nn/homolumo/gap_test_x.csv,sha256=pQQwZazlRyBnstY2OFMXYpBIPdEZM6-IWoJ582tObtk,120261
457
+ molSimplify/tf_nn/homolumo/gap_test_y.csv,sha256=1gHiJTCKvuSyO6wZcbIFXgAoyEW1Ia-_G1RCy8lx0HU,2071
458
+ molSimplify/tf_nn/homolumo/gap_train_names.csv,sha256=aw-Is9YTOgrT45xOQqIszgPFIYAHQHBqHWSVQb0enao,27912
459
+ molSimplify/tf_nn/homolumo/gap_train_x.csv,sha256=p8Wm0b6mzRFAJ5KRWFckZcrzzfyDRSR05ivLbRZSmu8,474896
460
+ molSimplify/tf_nn/homolumo/gap_train_y.csv,sha256=6smvcxZ3XP-Q5H1vCPyB0H6YjCXkcVoHPcHrVW3Pw6w,8247
461
+ molSimplify/tf_nn/homolumo/gap_vars.csv,sha256=8KkqczxDW_SMWYk68wG7cxfy-Oac1C6gor0EAa01q00,1797
462
+ molSimplify/tf_nn/homolumo/homo_model.h5,sha256=fbYtLyGilBJN0s17TDBnI7PTeaDv596Nmcx1N_suRQM,1327648
463
+ molSimplify/tf_nn/homolumo/homo_model.json,sha256=3PfbaUWFrLUcL3c6relQia4H0hpTSAPdnvEjx9GgT7Q,2951
464
+ molSimplify/tf_nn/homolumo/homo_test_names.csv,sha256=2wPDYwy2WyWIEKS9lvHbN3t680hd_3tx2z_GQ5tqcuo,6967
465
+ molSimplify/tf_nn/homolumo/homo_test_x.csv,sha256=mEnGCDILDcyMePAC-4RNhuJoD6HeJ6DHVl-P_iec9Rs,120488
466
+ molSimplify/tf_nn/homolumo/homo_test_y.csv,sha256=4_X2wh4ARKxGD4f1nnX9nW6GUD0cO-LuvPyy9Hlkwhk,2406
467
+ molSimplify/tf_nn/homolumo/homo_train_names.csv,sha256=TpYjkYLrTJE-yiIKKLvlFIsnB8sY6l0qGHBJ5d0nDXI,27928
468
+ molSimplify/tf_nn/homolumo/homo_train_x.csv,sha256=LGTjJxiifq3FEdGNBXf3JA_H5di79UH_VJ4o9XWllBM,474669
469
+ molSimplify/tf_nn/homolumo/homo_train_y.csv,sha256=DPF4WC3P_GdKlIn4N206EwdYLaqHvZra8WQD3UcUHD4,9641
470
+ molSimplify/tf_nn/homolumo/homo_vars.csv,sha256=8KkqczxDW_SMWYk68wG7cxfy-Oac1C6gor0EAa01q00,1797
471
+ molSimplify/tf_nn/oxoandhomo/homo_empty_info.json,sha256=cIfOWXU-u397EK8G-4zm5_Pn5TqN68Z1-SZHu5thnQ8,108
472
+ molSimplify/tf_nn/oxoandhomo/homo_empty_model.h5,sha256=Md0UWsj-Xvt8S1UpRfJTIhtaxMgQoqUxP0R1u59DZsQ,467440
473
+ molSimplify/tf_nn/oxoandhomo/homo_empty_model.json,sha256=SM4UbW-Hm8WTkCzDdaLciyLESLVrz7YdLNBHrEgUdEo,2453
474
+ molSimplify/tf_nn/oxoandhomo/homo_empty_test_names.csv,sha256=FY4eFQ1GutlKqtSUXqyEoBKE8XIvuoKgfXEOcJm-0N8,5652
475
+ molSimplify/tf_nn/oxoandhomo/homo_empty_test_x.csv,sha256=cDWDqaUu5QP2C5guQutMOy-HAioCm2wQLLmSbyyolpY,94603
476
+ molSimplify/tf_nn/oxoandhomo/homo_empty_test_y.csv,sha256=aGPJ6nUNixHt-bv3DZuALN_TA8-IsRkuBSaLyB8PQZs,1898
477
+ molSimplify/tf_nn/oxoandhomo/homo_empty_train_names.csv,sha256=ByMgDkh6uhe0vv1VrCiZaA66v7rIjmfzQQFNxjuSb1w,20157
478
+ molSimplify/tf_nn/oxoandhomo/homo_empty_train_x.csv,sha256=-vDubXqNFRTfcFE8wdPPZvw7f-CBAqQwyxLoGfYBaMw,336800
479
+ molSimplify/tf_nn/oxoandhomo/homo_empty_train_y.csv,sha256=Lbo_f_5AkmoyKR1VPTcPmJxuMHucNAH8sqTa5TRjZVU,6837
480
+ molSimplify/tf_nn/oxoandhomo/homo_empty_val_names.csv,sha256=FY4eFQ1GutlKqtSUXqyEoBKE8XIvuoKgfXEOcJm-0N8,5652
481
+ molSimplify/tf_nn/oxoandhomo/homo_empty_val_x.csv,sha256=1EzQeaozAdCmTPTcg466D_-TPNVGAW-P2lRdzBIno3s,39213
482
+ molSimplify/tf_nn/oxoandhomo/homo_empty_val_y.csv,sha256=u-_OC4eOZz557GtrxpLE7NnohN09THkINKqFBCdtJQw,759
483
+ molSimplify/tf_nn/oxoandhomo/homo_empty_vars.csv,sha256=egQPyYyoYO1FbV7HODAErD4YeDAXgbl_XYZKmkzS1Bk,1669
484
+ molSimplify/tf_nn/oxoandhomo/oxo20_info.json,sha256=N-w38iVasvNbcKn_HwclxATpmXocsrtLZdWm7n3iHdk,110
485
+ molSimplify/tf_nn/oxoandhomo/oxo20_model.h5,sha256=_hw3jTU0sVTrgoUk4qzgYTXk-wdakpyDKda3mcp5y-g,931520
486
+ molSimplify/tf_nn/oxoandhomo/oxo20_model.json,sha256=vpsRPAho8IQfrwh_Vl-mYi2_x19TRFeELGHHEARUs_M,2459
487
+ molSimplify/tf_nn/oxoandhomo/oxo20_test_names.csv,sha256=FY4eFQ1GutlKqtSUXqyEoBKE8XIvuoKgfXEOcJm-0N8,5652
488
+ molSimplify/tf_nn/oxoandhomo/oxo20_test_x.csv,sha256=XE0JSmdnYNroAb0SdwMeQed_-F_tonUVN9picm-6l2A,94163
489
+ molSimplify/tf_nn/oxoandhomo/oxo20_test_y.csv,sha256=Ptq0yK8TBUM2xgcG7Fkp1UOt9QcynUEvh4g9M22jTww,1924
490
+ molSimplify/tf_nn/oxoandhomo/oxo20_train_names.csv,sha256=ByMgDkh6uhe0vv1VrCiZaA66v7rIjmfzQQFNxjuSb1w,20157
491
+ molSimplify/tf_nn/oxoandhomo/oxo20_train_x.csv,sha256=G46dhr-No9J-4kegwWZS-SWiYoUPSRavmltAyhWUBos,335250
492
+ molSimplify/tf_nn/oxoandhomo/oxo20_train_y.csv,sha256=6T5grH-Z31l8uzDnGWNf8NrpUxe6QTLmvfDmn-BnLNo,6924
493
+ molSimplify/tf_nn/oxoandhomo/oxo20_val_names.csv,sha256=FY4eFQ1GutlKqtSUXqyEoBKE8XIvuoKgfXEOcJm-0N8,5652
494
+ molSimplify/tf_nn/oxoandhomo/oxo20_val_x.csv,sha256=ok-Xqo1-N8pjKY_3Lgkvr-ZZQsJXartPZov4VMn_zy0,39031
495
+ molSimplify/tf_nn/oxoandhomo/oxo20_val_y.csv,sha256=fmCxnhYwpxFu4VdRrc74ARMEs52xpD41YjlRPU7QpxY,769
496
+ molSimplify/tf_nn/oxoandhomo/oxo20_vars.csv,sha256=WNqN-0z5Eww4pSMNyuf-wkd6BYPyA_MzHUCRebWriDU,1658
497
+ molSimplify/tf_nn/oxocatalysis/hat_model.h5,sha256=W9Kjwnr67SDQv-BROtG-qyBuigv_FZnIb7Rm6jQGBuY,576048
498
+ molSimplify/tf_nn/oxocatalysis/hat_model.json,sha256=zBISm_45nBFkVPp0xk3dKaVxg8rF6uCVtxtqwArWSA4,1805
499
+ molSimplify/tf_nn/oxocatalysis/hat_test_names.csv,sha256=JINXF5n1MI17Qqm8c_xuPQkGkqjvHAjq_-s7xMVKTko,17869
500
+ molSimplify/tf_nn/oxocatalysis/hat_test_x.csv,sha256=_K-sa4sBlpJJI-ZJ6E8RVK8DYhH9jozc05cIyBtv9y0,279264
501
+ molSimplify/tf_nn/oxocatalysis/hat_test_y.csv,sha256=pAxEx8Wpe-7cT5V8hYWlb3eRIpq2XnwQ4DQk699hKQo,5464
502
+ molSimplify/tf_nn/oxocatalysis/hat_train_names.csv,sha256=qRmH2GxjDGbwzlk2-9dMaMSuqx7CwiB8PClSemITD2k,64535
503
+ molSimplify/tf_nn/oxocatalysis/hat_train_x.csv,sha256=xtukGwHFwdFKEH0OEJ8NlWGOKyps2xUMN2B6hldXWEU,995686
504
+ molSimplify/tf_nn/oxocatalysis/hat_train_y.csv,sha256=-eSVr8j5_LN1aaN4kqivX67FM-vATRUwaav9tAYNi_E,19554
505
+ molSimplify/tf_nn/oxocatalysis/hat_val_x.csv,sha256=QLT5EU45E-o45jynkKulfValb9v4EDZkjeniQtDAvRg,111791
506
+ molSimplify/tf_nn/oxocatalysis/hat_val_y.csv,sha256=-ThSxEvKVzLs5d74SRDu1OB0cYUvsdrX2kBltQI_Uys,2191
507
+ molSimplify/tf_nn/oxocatalysis/hat_vars.csv,sha256=Rd9p_yYHFmwcrVLLFRfuDb1nEoxe9OwLuK5mIX27d9g,1747
508
+ molSimplify/tf_nn/oxocatalysis/oxo_model.h5,sha256=raMmj2sBMd0IaU_v8vR35k03TAAHI0Jt0lnVKRYKp2o,576048
509
+ molSimplify/tf_nn/oxocatalysis/oxo_model.json,sha256=zBISm_45nBFkVPp0xk3dKaVxg8rF6uCVtxtqwArWSA4,1805
510
+ molSimplify/tf_nn/oxocatalysis/oxo_test_names.csv,sha256=oelup3vlXDfERFKbmTStt48PxCvmcXolg5RhgcBjR0U,22672
511
+ molSimplify/tf_nn/oxocatalysis/oxo_test_x.csv,sha256=TfPs5VmFlTI4uXtYjiz38TGZVhwsyrPYqeMslHSfP2w,348699
512
+ molSimplify/tf_nn/oxocatalysis/oxo_test_y.csv,sha256=aMPHRTMa7TcmQCPTl6v9jPSBS_eEFvGgv-gZ2A38PFs,7207
513
+ molSimplify/tf_nn/oxocatalysis/oxo_train_names.csv,sha256=TBV4piuC48xYUsaHy0nJpOw9TGPiGkl4GF_WG-YCduI,81664
514
+ molSimplify/tf_nn/oxocatalysis/oxo_train_x.csv,sha256=VzLyCEbk1vyWu8yu-iKmXtl7we2nTXcuEMpW9HXJDSc,1254110
515
+ molSimplify/tf_nn/oxocatalysis/oxo_train_y.csv,sha256=FdbIFMldN4LK9ka-expyZfywnnMb36UR0E0fAvZ_fUw,25891
516
+ molSimplify/tf_nn/oxocatalysis/oxo_val_x.csv,sha256=1x7_vh4lnPae_UG993NykWsYkSwzgxEn26SLU_f0Kf8,141891
517
+ molSimplify/tf_nn/oxocatalysis/oxo_val_y.csv,sha256=Djdx4B2qoAz_lqePQNsRHl2ujHj0fmeM7Y7uWfzlcR0,2888
518
+ molSimplify/tf_nn/oxocatalysis/oxo_vars.csv,sha256=Rd9p_yYHFmwcrVLLFRfuDb1nEoxe9OwLuK5mIX27d9g,1747
519
+ molSimplify/tf_nn/rescaling_data/gap_mean_x.csv,sha256=JLnrNb4gGvjPA3_EWOSJpAr67Hed_o70pSWayEpPnKs,3138
520
+ molSimplify/tf_nn/rescaling_data/gap_mean_y.csv,sha256=I1FOuHlYEg4-q1-LbJcB3E3rOFG8P7hROYrwG2W1zOc,21
521
+ molSimplify/tf_nn/rescaling_data/gap_var_x.csv,sha256=tEyCCiCoywy0hRp_3mLv3tDiz9j7BuHWYDNip9l27CU,3158
522
+ molSimplify/tf_nn/rescaling_data/gap_var_y.csv,sha256=AOGMytSQrTB1BDQqseKBI_iN2BSqmJxQVUq7qxQ4rQ0,21
523
+ molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_x.csv,sha256=urpddguKfISzH20x6V1YpbF9XkHk41hSJzhnRG51Rto,1812
524
+ molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_y.csv,sha256=wUGW8TLB6b4FCK6Aq1L8s-HT_AWIBBXz3JgJcd8gfJ4,4
525
+ molSimplify/tf_nn/rescaling_data/geo_static_clf_var_x.csv,sha256=mJ6EE7k49kq9_mK_vHKKyzDxiKU9LKiyhbOch7PIZKk,2042
526
+ molSimplify/tf_nn/rescaling_data/geo_static_clf_var_y.csv,sha256=rMB7YvI_RYkjc3xM1KZr0F0ecetPOEADuq8tzHYNY0k,4
527
+ molSimplify/tf_nn/rescaling_data/hat_mean_x.csv,sha256=u-8U4DR3ESv5_CjDASSe_dS3VqlD9xGkmNCPAX_XL5o,3355
528
+ molSimplify/tf_nn/rescaling_data/hat_mean_y.csv,sha256=e1FZ8TiTGju-83AVqjBbTqHaNYlHTLMrRShXozrLFGg,21
529
+ molSimplify/tf_nn/rescaling_data/hat_var_x.csv,sha256=Ysnurhs67HlAWwJpRL43uI2vCe8wVndbPTnqDKE7eFE,3354
530
+ molSimplify/tf_nn/rescaling_data/hat_var_y.csv,sha256=CCcC-uERaMJGrGcRkrLjc9uCI208F0lgcohibncOSng,21
531
+ molSimplify/tf_nn/rescaling_data/homo_empty_mean_x.csv,sha256=mLfuPVUuyd3ktjjI3tAM38QJVDwe5BWNgP77P7zkBSw,3188
532
+ molSimplify/tf_nn/rescaling_data/homo_empty_mean_y.csv,sha256=A3NVx25mscZ4TNYS_rAHAtUwzvD--v6VmBZrtrlmxxQ,22
533
+ molSimplify/tf_nn/rescaling_data/homo_empty_var_x.csv,sha256=2xBKElQw9TQmQqqV66Oas-cwNME1jevyYU-bNH6KUuo,3183
534
+ molSimplify/tf_nn/rescaling_data/homo_empty_var_y.csv,sha256=gPRZZXM8DF5hniQfh79pLcybLcmsf6nEWwl9WOsrfB0,19
535
+ molSimplify/tf_nn/rescaling_data/homo_mean_x.csv,sha256=7yecEb6q9k-AEugg4vQXdYj8qY5R6wzjQn03dbQ5wQU,3143
536
+ molSimplify/tf_nn/rescaling_data/homo_mean_y.csv,sha256=GO6OqeYqtLrFVGuIYMpv5V5t7TUJisBLF6PXptoiDtY,22
537
+ molSimplify/tf_nn/rescaling_data/homo_var_x.csv,sha256=u1EMKnO6YyS1KUd-TOYXLS9gQvrwrlre2W_6Fh-LF4M,3150
538
+ molSimplify/tf_nn/rescaling_data/homo_var_y.csv,sha256=Bz4D-dmM48nfvQ9Mdarj0H3IW3HPttHXxrba34LOXlU,21
539
+ molSimplify/tf_nn/rescaling_data/hs_ii_mean_x.csv,sha256=3lpV81r6VDildCji0DaxsbQA_xwj9sfOezU5zrrGDG4,2269
540
+ molSimplify/tf_nn/rescaling_data/hs_ii_mean_y.csv,sha256=mOp9wDKaIQtf52xd0f2zhoYxCfEcoMBXgSJ0l-La7TU,42
541
+ molSimplify/tf_nn/rescaling_data/hs_ii_var_x.csv,sha256=guj8fDkkusubmlLkILu4i299-Y08lWkn1FsLlo4BY2I,2444
542
+ molSimplify/tf_nn/rescaling_data/hs_ii_var_y.csv,sha256=BMTSQ8gRh5FuHihDufGNP6h9hCGw3VKk40azA2RC5xw,42
543
+ molSimplify/tf_nn/rescaling_data/hs_iii_mean_x.csv,sha256=zLEt3_01tLFgt3qd6l6WrHinM5412jFEndM2qkq2nX8,2261
544
+ molSimplify/tf_nn/rescaling_data/hs_iii_mean_y.csv,sha256=XDwPxmNAL_-vp8tNSeOXzWnebOEgZ2bZ7v5JhfR2jIg,42
545
+ molSimplify/tf_nn/rescaling_data/hs_iii_var_x.csv,sha256=kASvZJlStJb6Nb3fCcuSjIwTIxa0EXBeJz9wB-SCXSU,2439
546
+ molSimplify/tf_nn/rescaling_data/hs_iii_var_y.csv,sha256=gtJd-ozPR9nmY3dHlrPnNbUFUigEFbr4ir0_c70Lk18,42
547
+ molSimplify/tf_nn/rescaling_data/ls_ii_mean_x.csv,sha256=k66TPbJYzm7PifDpE8hLayyZ61eb-G670nM80dkZoak,2272
548
+ molSimplify/tf_nn/rescaling_data/ls_ii_mean_y.csv,sha256=rS1iGGKrbjJR1zmO9x9gOIFCqN4hoR_G3-DKjIjT6EU,42
549
+ molSimplify/tf_nn/rescaling_data/ls_ii_var_x.csv,sha256=pMzPh73lgd0f2CnhNs67_3KCHLYziXNt8xKbUMDhUsY,2430
550
+ molSimplify/tf_nn/rescaling_data/ls_ii_var_y.csv,sha256=8XAH0JuWigZUuGTUCpTVeI2aV8broMKJXujIN1lWeLg,42
551
+ molSimplify/tf_nn/rescaling_data/ls_iii_mean_x.csv,sha256=l6X-oB35OvnHjUTLC4Oc1Z3UdQF8z8Uk_aJfdSeEnJ4,2263
552
+ molSimplify/tf_nn/rescaling_data/ls_iii_mean_y.csv,sha256=66ctIQRuik8Zoiq9C66v8sgloqMMT5iPmzcJLPKEdnM,42
553
+ molSimplify/tf_nn/rescaling_data/ls_iii_var_x.csv,sha256=N_fazDYv88CQJaDTV9qOU1sT5wt-8lqxM2HjSSnUUp0,2451
554
+ molSimplify/tf_nn/rescaling_data/ls_iii_var_y.csv,sha256=tnyLzCyGWL9NdK4-Fnc8A3_JR8D9F2mGWWuY1dkFOrg,41
555
+ molSimplify/tf_nn/rescaling_data/oxo20_mean_x.csv,sha256=pUeD_SBZIY32bprtHkxIkhWRtCqVLDf5Mxd4jvdtvxg,3166
556
+ molSimplify/tf_nn/rescaling_data/oxo20_mean_y.csv,sha256=QuSCYV4fEZthvFbssyo2vDA8O2jLqz6R4dMueZl0860,21
557
+ molSimplify/tf_nn/rescaling_data/oxo20_var_x.csv,sha256=lfNDn2r1pDF0MbSLmGtksEwU27wRSD1FkrT6esS1QJk,3162
558
+ molSimplify/tf_nn/rescaling_data/oxo20_var_y.csv,sha256=xOWAhCxUBWc6FnUvj_gmjJRSl9ICvSK-abQ9AsvD7ok,20
559
+ molSimplify/tf_nn/rescaling_data/oxo_mean_x.csv,sha256=c5r4UpZF0BEvqtlFoZdI8uXK0QFYhXa6YbHZ94vFGH4,3340
560
+ molSimplify/tf_nn/rescaling_data/oxo_mean_y.csv,sha256=N-GXT1fiReJMjgxzz7ejagBvPb_UFWaF9ANcFU2uoLY,21
561
+ molSimplify/tf_nn/rescaling_data/oxo_var_x.csv,sha256=Bi0uPqQ6XLcg2GCZep9UaG0ddZ8Lf4ggNPXfMC6JgyY,3351
562
+ molSimplify/tf_nn/rescaling_data/oxo_var_y.csv,sha256=3XtHo_ql1e56wIzhpFuRG-TYiVchJTP6oF-lsiEwIk8,19
563
+ molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_x.csv,sha256=BxwXR1FCvzZOT9qSiDjREW8hqysvCrko4YRFvKhGtQw,1803
564
+ molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_y.csv,sha256=wUGW8TLB6b4FCK6Aq1L8s-HT_AWIBBXz3JgJcd8gfJ4,4
565
+ molSimplify/tf_nn/rescaling_data/sc_static_clf_var_x.csv,sha256=jZkQMECKYf_rPxCL46aT6oiJuvX1Owo_SSbWFnQwuYg,2007
566
+ molSimplify/tf_nn/rescaling_data/sc_static_clf_var_y.csv,sha256=rMB7YvI_RYkjc3xM1KZr0F0ecetPOEADuq8tzHYNY0k,4
567
+ molSimplify/tf_nn/rescaling_data/split_mean_x.csv,sha256=iAAVy28HTQpK5vqfpww_ja_YR87diQN8L_tP-U6XBsA,1981
568
+ molSimplify/tf_nn/rescaling_data/split_mean_y.csv,sha256=q0_vo5YMKgbshZBkI7tSMDxltp-p6mbMfdNRxAeiC5Y,14
569
+ molSimplify/tf_nn/rescaling_data/split_var_x.csv,sha256=MRrsiDQKdwhZgmg3yz5ANK2aJ4WRkgn44VuoUGojiuA,2184
570
+ molSimplify/tf_nn/rescaling_data/split_var_y.csv,sha256=iN70NpzYctBIj9PfZql4m4mC0WHrVB3ux7brTYAWUrg,16
571
+ molSimplify/tf_nn/sc_static_clf/sc_static_clf_model.h5,sha256=JHZ1R5WMOX8qiiqYX2BuGJ5GGaQL8qPEewjcraE_nOA,2274848
572
+ molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_name.csv,sha256=OylGKTcEAsukWfhLiKblcW_gNnv6-fIJBO0_pyC3Kdc,71321
573
+ molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_x.csv,sha256=hx8whVvAUdFrpOcZsol2YAzti_bvd1Dty3zl_3WJVAs,1158325
574
+ molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_y.csv,sha256=VguU2WCh7dNW4_YymhqRCfjaJIs9kcKVm0e7gRxYF2I,4781
575
+ molSimplify/tf_nn/sc_static_clf/sc_static_clf_vars.csv,sha256=CKWaijSTEY_jQNiy0k7PnobgAbotVdJiOizz7ueCegU,1665
576
+ molSimplify/tf_nn/split/split_model.h5,sha256=Vw-O1JcH2am-Ai6pYNzQ-vPag7C3j5Ft_eQ6olculN8,490672
577
+ molSimplify/tf_nn/split/split_model.json,sha256=e3YRXGf-_Dvp_DUs6HDzrIX5LVmQmNysd7PX_XRxxSQ,4356
578
+ molSimplify/tf_nn/split/split_vars.csv,sha256=TspTjjp-X3UejEne2yQW4meWjcfqCWCvfRDUyltapY8,1672
579
+ molSimplify/tf_nn/split/split_x.csv,sha256=EfgMSBIV5wEEi7vqEHZSpFc5qtiNovLliis9RcIxprI,1279931
580
+ molSimplify/tf_nn/split/split_y.csv,sha256=OhQBymS7a_TpRQuDDOs76q-bhHojAKQQr7sOwtz0zbA,25641
581
+ molSimplify/tf_nn/split/train_names.csv,sha256=K_rbBkUnQGZs_n4VoxQ__jlYm0-_gl8hHcQivcGlPNA,71317
582
+ molSimplify/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
583
+ molSimplify/utils/decorators.py,sha256=a_giNY3NUrAgcMB52H1GbnntompeyGgp4szKM0hNoy8,441
584
+ molSimplify/utils/metaclasses.py,sha256=jK-qbkLmRLfnYHKvyUEW0JR5lhvZWn6BYLRTf-m5gUU,397
585
+ molSimplify/utils/tensorflow.py,sha256=qgdqhwF4g583KC7KhJIyQe-4wjfq6A595GKFKzrp0o4,713
586
+ molSimplify/utils/timer.py,sha256=mzn-8AXx7Esxm1sRcnRnqwMtV0fBtzpa9kXYDhI5EDI,494
587
+ tests/generateTests.py,sha256=Ncb2CG0SiU9hfotfHY-LdHwVmePTGAJnBbk7-jTkTkc,4008
588
+ tests/helperFuncs.py,sha256=78WS5CNU5V0Y3UEVrPC1z4DRWi-RgJbwCbNC15p3KVg,24568
589
+ tests/runtest.py,sha256=Kr61BhIf1TlslfPbEHrQ6hg5zwcSohinT6BdDbXgaDo,351
590
+ tests/test_Mol2D.py,sha256=Us-6mdWbG396zRQeEzcFRsd5yJgCLIgz_OkuoLxpbYg,3837
591
+ tests/test_basic_imports.py,sha256=R6gPj8idXr9EQuyXKGjY-3EnEXjcrTV4cyt7b_igY7A,1392
592
+ tests/test_bidentate.py,sha256=RT58bbMHWr4yu7CeawzZwq-xlb5L_y-WSTnIhWCs5UQ,905
593
+ tests/test_cli.py,sha256=10QoI5FO5Il4qGcOOVaD028eMNDdV_UYiHmgSInETy8,676
594
+ tests/test_distgeom.py,sha256=OrQb1MMN_lWdt5LUB6TdoCGRebsuAF0iwU_hoFwWfqI,4153
595
+ tests/test_example_1.py,sha256=cdw7rGWc8OM-1yhoO9f-Wace92fVAUTevVpisuPFGa0,882
596
+ tests/test_example_3.py,sha256=TqJ5_UNLUL-3PNh-_5W-rAj03BV88MtkK7Po4ktQSKo,999
597
+ tests/test_example_5.py,sha256=hRptCQImwY3RLZlH4vlfhYs2Wmj1rT9nkp6y7sdsZZw,1561
598
+ tests/test_example_7.py,sha256=nDexcAr5YABA8_EAJLOpHeTJZQ3g1fQ1Ovx7rlA4ZbQ,872
599
+ tests/test_example_8.py,sha256=lrNuebsYyNkKZCtcFVA0oDCOiCYg68kr6H_-BoPz40U,436
600
+ tests/test_example_tbp.py,sha256=21IK7UfrQwISiSR9Zb_STDJKBp7znZeck9I3qQQq2e4,429
601
+ tests/test_ff_xtb.py,sha256=1E7LzmqJxk2A8e3JIlnQDWh9Q8auoA8u9fm3L2GBZSU,3104
602
+ tests/test_geocheck_oct.py,sha256=NpY5CNWsXZrcM3qDGLOnOaoWYKZTVLS79P4J6qlFQQA,614
603
+ tests/test_geocheck_one_empty.py,sha256=YRZGdMGIaMHaQmTn3BRVPXurs9dI_SuWSIniPG5GXKE,454
604
+ tests/test_geometry.py,sha256=MkH5Vh23uF3_xHCexKCQRb-yGUNWZ6l-kgvy1zKSDsk,1234
605
+ tests/test_inparse.py,sha256=lJJFuXpS92WBN3xm2a-1-41npqs0SQ-nyYB6fk2zrPw,2959
606
+ tests/test_io.py,sha256=NB_dkngniKDCsfjQWFdEPKw1nmxfeKpT0mbI_KZugKU,3466
607
+ tests/test_jobgen.py,sha256=FVyxu1DAfXKDimEOemnRL8nzZeNXrG1NewT1wNOP8pY,3227
608
+ tests/test_joption_pythonic.py,sha256=cUyuFhX-NYIyJjuURz5lxSU_owvYa7A2OkTkENFyaNI,976
609
+ tests/test_ligand_assign.py,sha256=IuPQCRJI5x_7RNQ_uR0ytxJGCsFSL1xpRerNE5_tw0c,2349
610
+ tests/test_ligand_assign_consistent.py,sha256=w0zgJIU6gqLEnNp_J1tc4a-kwwsaAX9Nq5jkVaIaK5M,2521
611
+ tests/test_ligand_class.py,sha256=zcHQci9OqszEwcVMdNzsor_Hm6eM_PwXjMTlX8zSK58,799
612
+ tests/test_ligand_from_mol_file.py,sha256=Vo8M2h1_mRWZoh-tSSZ-p9usLis-LvtDEgmQ1zXRCAA,1391
613
+ tests/test_ligands.py,sha256=_qmkN5AFCFG7CdQmjqFDceJiFeL1PAVwSZZNAV_dg0k,3437
614
+ tests/test_mol3D.py,sha256=YZq7vDi2wBywg0ITmJiEdn2IB-V6UTCYhX0eD5RAWDY,11001
615
+ tests/test_molcas_caspt2.py,sha256=9IRjgRGTPTDZ3LFD2WtYZ8rSvvwGfCizB7c4J2NArXs,433
616
+ tests/test_molcas_casscf.py,sha256=SKY5bFODomi87ABt_ZbTztG9Y-BUlH0qzqQHF5gQ3bQ,433
617
+ tests/test_old_ANNs.py,sha256=0nQsePDqiXOahi8a-cR_a9H5Le-P6C2K_WkOiZUe1-o,3024
618
+ tests/test_orca_ccsdt.py,sha256=XrAMQAzMhBaKyXJyNddocd2nXpFsm4l9gNd3IKJ3ex4,427
619
+ tests/test_orca_dft.py,sha256=vpwAy2RHRglyXvP26e6sOP2BHIFE4REeIoKN8V5Fxdo,423
620
+ tests/test_qcgen.py,sha256=z_-LAIovBaP6KuzF9cmQWkyD9_EAFucIwpsigSb2PdA,2360
621
+ tests/test_racs.py,sha256=IaNPO7O2b8V6nK1KBOqRGzCVN9JUAzZyIwd95nlytsw,4891
622
+ tests/test_rmsd.py,sha256=TfrizlvLYh_sac3dhXEukaQYvUDa3BwNLyP9IUlSgfk,2537
623
+ tests/test_structgen_functions.py,sha256=8QbOeSUjIQlJu4BgXMyxnqZBeJHgFP2Z5iHAPkCzVwU,7330
624
+ tests/test_tetrahedral.py,sha256=GSfbNlZeu5-yqioRvxzZXh9lkez62Oz1xR0MnrgTfi0,1049
625
+ tests/test_tutorial_10_part_one.py,sha256=ER9POw5dVurA1P2PkqMmMwMkUN3CPANMpGOOQbUNCH8,530
626
+ tests/test_tutorial_10_part_two.py,sha256=nzD3HWIRmoSg-r6mjMyFw_UhZLC6Vgplqe5zj4NnQ_0,447
627
+ tests/test_tutorial_2.py,sha256=hEAkaQDDu_6yRh9fGJp1hVUavYvU1n2GKxoiEln088E,315
628
+ tests/test_tutorial_3.py,sha256=9a64rIGnOF0huNf_iBD6MglipwBc2ee1fDPWf6W9Hy0,427
629
+ tests/test_tutorial_4.py,sha256=snxmb9n3jBG5baKjXn660UuzaAXxbOiJzbvBniQMrEc,2008
630
+ tests/test_tutorial_6.py,sha256=_cpSbGttHWMfhBrWtYeCHoIIVJ2TWSGN44hvX5N1ADk,279
631
+ tests/test_tutorial_8.py,sha256=ukGOPsZLaqSTQtiQ0xyWemktHiwraMpg3VDMF1nCQbU,865
632
+ tests/test_tutorial_9_part_one.py,sha256=L24_9k0VDU1JZtlPTOHG5JS_J_FygYIinnjgffO6_eo,447
633
+ tests/test_tutorial_9_part_two.py,sha256=nZu8t_mkCS4IvOuTENcEWlWCbDeC9dSkDJSw9YsLhmo,447
634
+ tests/test_tutorial_qm9_part_one.py,sha256=LBs-yJUxNTO-iy_fxoy7_HmFznV5hELvPQeScLG9BlQ,196
635
+ tests/informatics/test_MOF_descriptors.py,sha256=r0Gd0uSOt6gaSb_a7qWAcCgrGXiGmbNCHDPqhPM_8Uk,4722
636
+ tests/informatics/test_active_learning.py,sha256=t8DpCWr48Wx3fJub2_EV0-fsc4cvXA64i652ZJ8GdV4,4339
637
+ tests/informatics/test_coulomb_analyze.py,sha256=ZFQutZmGwEp5oF3kCHJaOc3-UFKfiK-JJGWjqmXgO5U,904
638
+ tests/informatics/test_graph_racs.py,sha256=_FNipGCiAYlXC45eyKdgrszn2xCugmwuGmcWS0fJSdY,5479
639
+ tests/ml/test_kernels.py,sha256=uW-nOgKLIPxdM8pqjle5zSIr6WlSaQQITHHJAzgT3jc,717
640
+ tests/ml/test_layers.py,sha256=iHcJAxA5qmKGc5pqMKJ6M5ufZB8v2jrQDjImrEcyCyM,1356
641
+ tests/testresources/refs/racs/generate_references.py,sha256=6BbWR5-AT2OteElL1zvhCCkQNMHOso-gd6wKT87KL4c,2907
642
+ workflows/NandyJACSAu2022/bridge_functionalizer.py,sha256=VhufdvPxpOHMX_MnIsHhQiqEPSDXCVWE2XjmR4WQ2Mk,10767
643
+ workflows/NandyJACSAu2022/frag_functionalizer.py,sha256=b6aVFcHJDqVUdK2kU2agXfxM-x8-sSFB3Cqh4BEa6RE,10063
644
+ workflows/NandyJACSAu2022/fragment_classes.py,sha256=UG8FDDwygqvoFH8OqW05_rBfQqkRhTA1ql9ydmXrny4,31358
645
+ workflows/NandyJACSAu2022/macrocycle_synthesis.py,sha256=_G-MrGOVACKR33xNkd02lO3dr192bh5reObEqKutiWg,8506
646
+ molSimplify-1.7.4.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
647
+ molSimplify-1.7.4.dist-info/METADATA,sha256=aaARtvEuovEuDXQgzHTpZgMlRyG_0PBB3xlyB46jRCA,48649
648
+ molSimplify-1.7.4.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
649
+ molSimplify-1.7.4.dist-info/entry_points.txt,sha256=ZKgHig3Up72G7gFMvtiancWuRQhj-9nWwaTtTXN3DJA,113
650
+ molSimplify-1.7.4.dist-info/top_level.txt,sha256=LB_xu7GWOcdmLmhduhLLzJHVodqnnfUbq7blQdaWk3o,33
651
+ molSimplify-1.7.4.dist-info/RECORD,,