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
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  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
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  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/tf_nn/oxocatalysis/hat_test_names.csv ADDED
@@ -0,0 +1,419 @@
1
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_5_10
2
+ mn_5_eq_acac_ax1_chloride_ax2_oxo_s_1_10
3
+ mn_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_3_0
4
+ fe_5_eq_porphyrin_ax1_water_ax2_oxo_s_2_5
5
+ mn_4_eq_en_ax1_pisc_ax2_oxo_s_2_5
6
+ mn_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_4_5
7
+ mn_4_eq_bipy_ax1_water_ax2_oxo_s_4_20
8
+ fe_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_3_15
9
+ fe_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_3_25
10
+ mn_5_eq_acac_ax1_chloride_ax2_oxo_s_3_25
11
+ fe_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_1_15
12
+ mn_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_4_20
13
+ mn_4_eq_en_ax1_cyanide_ax2_oxo_s_4_5
14
+ fe_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_3_25
15
+ co_5_eq_carbonyl_ax1_ammonia_ax2_oxo_s_1_30
16
+ fe_4_eq_water_ax1_water_ax2_oxo_s_1_15
17
+ cr_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_3_10
18
+ fe_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_5_15
19
+ mn_5_eq_ammonia_ax1_pisc_ax2_oxo_s_3_15
20
+ fe_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_5_20
21
+ mn_5_eq_en_ax1_water_ax2_oxo_s_3_0
22
+ co_5_eq_chloride_ax1_pisc_ax2_oxo_s_1_15
23
+ fe_4_eq_en_ax1_water_ax2_oxo_s_1_20
24
+ cr_4_eq_water_ax1_chloride_ax2_oxo_s_1_10
25
+ fe_5_eq_acac_ax1_chloride_ax2_oxo_s_4_20
26
+ fe_4_eq_misc_ax1_misc_ax2_oxo_s_5_30
27
+ fe_4_eq_water_ax1_carbonyl_ax2_oxo_s_5_30
28
+ co_5_eq_misc_ax1_misc_ax2_oxo_s_1_15
29
+ mn_5_eq_ammonia_ax1_pisc_ax2_oxo_s_3_5
30
+ cr_4_eq_en_ax1_ammonia_ax2_oxo_s_3_10
31
+ fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_3_30
32
+ fe_4_eq_water_ax1_water_ax2_oxo_s_5_5
33
+ mn_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_4_5
34
+ cr_4_eq_water_ax1_carbonyl_ax2_oxo_s_3_15
35
+ fe_4_eq_ammonia_ax1_water_ax2_oxo_s_1_5
36
+ mn_4_eq_en_ax1_cyanide_ax2_oxo_s_4_0
37
+ cr_5_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_2_30
38
+ mn_4_eq_phen_ax1_chloride_ax2_oxo_s_2_10
39
+ fe_5_eq_phen_ax1_chloride_ax2_oxo_s_4_5
40
+ co_4_eq_en_ax1_pisc_ax2_oxo_s_4_5
41
+ cr_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_1_5
42
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_5_20
43
+ fe_5_eq_ox_ax1_water_ax2_oxo_s_4_15
44
+ fe_4_eq_acac_ax1_cyanide_ax2_oxo_s_1_0
45
+ mn_5_eq_ammonia_ax1_water_ax2_oxo_s_3_25
46
+ fe_4_eq_ammonia_ax1_water_ax2_oxo_s_1_15
47
+ fe_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_25
48
+ mn_5_eq_porphyrin_ax1_cyanide_ax2_oxo_s_3_5
49
+ fe_4_eq_ammonia_ax1_pisc_ax2_oxo_s_1_10
50
+ fe_4_eq_water_ax1_water_ax2_oxo_s_3_5
51
+ fe_5_eq_tbuc_ax1_ammonia_ax2_oxo_s_4_25
52
+ fe_4_eq_misc_ax1_misc_ax2_oxo_s_3_5
53
+ fe_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_5_0
54
+ cr_5_eq_water_ax1_chloride_ax2_oxo_s_2_0
55
+ co_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_3_20
56
+ fe_4_eq_phen_ax1_chloride_ax2_oxo_s_5_5
57
+ fe_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_3_20
58
+ mn_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_4_10
59
+ fe_4_eq_water_ax1_carbonyl_ax2_oxo_s_5_5
60
+ mn_4_eq_acac_ax1_ammonia_ax2_oxo_s_4_10
61
+ mn_4_eq_phen_ax1_ammonia_ax2_oxo_s_4_5
62
+ fe_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_5_5
63
+ fe_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_4_15
64
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_1_0
65
+ mn_5_eq_ammonia_ax1_water_ax2_oxo_s_3_0
66
+ mn_4_eq_water_ax1_pisc_ax2_oxo_s_2_0
67
+ fe_5_eq_en_ax1_water_ax2_oxo_s_2_15
68
+ mn_4_eq_bipy_ax1_ammonia_ax2_oxo_s_4_10
69
+ fe_4_eq_water_ax1_water_ax2_oxo_s_5_0
70
+ cr_4_eq_en_ax1_carbonyl_ax2_oxo_s_3_30
71
+ mn_4_eq_phen_ax1_ammonia_ax2_oxo_s_2_5
72
+ fe_5_eq_en_ax1_water_ax2_oxo_s_2_25
73
+ fe_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_3_30
74
+ mn_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_2_20
75
+ fe_4_eq_en_ax1_cyanide_ax2_oxo_s_3_5
76
+ mn_5_eq_ammonia_ax1_pisc_ax2_oxo_s_1_10
77
+ mn_4_eq_water_ax1_carbonyl_ax2_oxo_s_2_10
78
+ cr_4_eq_water_ax1_thiocyanate_ax2_oxo_s_3_0
79
+ fe_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_4_5
80
+ mn_5_eq_acac_ax1_cyanide_ax2_oxo_s_3_0
81
+ fe_4_eq_isothiocyanate_ax1_ammonia_ax2_oxo_s_1_0
82
+ mn_5_eq_en_ax1_ammonia_ax2_oxo_s_1_0
83
+ cr_5_eq_water_ax1_chloride_ax2_oxo_s_2_15
84
+ co_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_4_5
85
+ co_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_1_0
86
+ mn_5_eq_water_ax1_isothiocyanate_ax2_oxo_s_1_15
87
+ fe_5_eq_cyanide_ax1_water_ax2_oxo_s_4_15
88
+ mn_4_eq_pisc_ax1_water_ax2_oxo_s_4_10
89
+ fe_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_1_25
90
+ co_4_eq_carbonyl_ax1_ammonia_ax2_oxo_s_4_10
91
+ cr_4_eq_water_ax1_isothiocyanate_ax2_oxo_s_1_20
92
+ mn_5_eq_acac_ax1_ammonia_ax2_oxo_s_1_10
93
+ fe_5_eq_en_ax1_cyanide_ax2_oxo_s_4_25
94
+ fe_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_5_15
95
+ co_5_eq_misc_ax1_misc_ax2_oxo_s_3_25
96
+ mn_4_eq_porphyrin_ax1_water_ax2_oxo_s_4_0
97
+ mn_4_eq_water_ax1_water_ax2_oxo_s_2_25
98
+ mn_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_3_10
99
+ co_5_eq_en_ax1_pisc_ax2_oxo_s_1_20
100
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_1_30
101
+ fe_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_5_0
102
+ mn_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_10
103
+ fe_4_eq_pisc_ax1_water_ax2_oxo_s_1_5
104
+ co_5_eq_ammonia_ax1_water_ax2_oxo_s_1_20
105
+ cr_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_3_0
106
+ mn_5_eq_acac_ax1_cyanide_ax2_oxo_s_3_25
107
+ mn_4_eq_misc_ax1_misc_ax2_oxo_s_4_25
108
+ fe_4_eq_acac_ax1_ammonia_ax2_oxo_s_1_30
109
+ mn_4_eq_acac_ax1_ammonia_ax2_oxo_s_2_25
110
+ mn_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_2_5
111
+ fe_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_5_25
112
+ mn_4_eq_bipy_ax1_ammonia_ax2_oxo_s_4_30
113
+ fe_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_3_0
114
+ fe_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_5
115
+ mn_5_eq_acac_ax1_ammonia_ax2_oxo_s_1_20
116
+ fe_4_eq_pisc_ax1_chloride_ax2_oxo_s_1_30
117
+ cr_4_eq_en_ax1_ammonia_ax2_oxo_s_1_10
118
+ mn_5_eq_cyanide_ax1_cyanide_ax2_oxo_s_1_25
119
+ fe_5_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_4_5
120
+ cr_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_3_20
121
+ mn_5_eq_phen_ax1_ammonia_ax2_oxo_s_3_30
122
+ co_5_eq_misc_ax1_misc_ax2_oxo_s_3_5
123
+ mn_4_eq_water_ax1_isothiocyanate_ax2_oxo_s_2_25
124
+ mn_4_eq_en_ax1_carbonyl_ax2_oxo_s_4_10
125
+ mn_5_eq_ammonia_ax1_water_ax2_oxo_s_3_20
126
+ mn_4_eq_acac_ax1_ammonia_ax2_oxo_s_4_15
127
+ cr_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_1_30
128
+ fe_4_eq_pisc_ax1_chloride_ax2_oxo_s_1_10
129
+ mn_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_1_20
130
+ fe_4_eq_pisc_ax1_chloride_ax2_oxo_s_3_25
131
+ mn_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_1_15
132
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_3_20
133
+ mn_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_4_30
134
+ fe_5_eq_en_ax1_ammonia_ax2_oxo_s_4_5
135
+ cr_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_2_30
136
+ cr_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_3_0
137
+ mn_5_eq_en_ax1_cyanide_ax2_oxo_s_1_10
138
+ mn_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_2_0
139
+ fe_5_eq_porphyrin_ax1_cyanide_ax2_oxo_s_4_0
140
+ mn_4_eq_isothiocyanate_ax1_water_ax2_oxo_s_2_20
141
+ fe_5_eq_acac_ax1_cyanide_ax2_oxo_s_4_25
142
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_3_25
143
+ cr_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_1_20
144
+ fe_5_eq_en_ax1_ammonia_ax2_oxo_s_2_15
145
+ mn_5_eq_phen_ax1_ammonia_ax2_oxo_s_3_25
146
+ fe_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_15
147
+ mn_4_eq_water_ax1_pisc_ax2_oxo_s_2_10
148
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_3_5
149
+ cr_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_10
150
+ fe_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_1_30
151
+ mn_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_4_15
152
+ mn_5_eq_phen_ax1_chloride_ax2_oxo_s_1_30
153
+ co_5_eq_en_ax1_pisc_ax2_oxo_s_1_30
154
+ fe_4_eq_en_ax1_pisc_ax2_oxo_s_5_5
155
+ mn_4_eq_tbuc_ax1_ammonia_ax2_oxo_s_4_0
156
+ cr_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_2_15
157
+ mn_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_4_25
158
+ mn_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_2_10
159
+ fe_4_eq_porphyrin_ax1_water_ax2_oxo_s_1_15
160
+ mn_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_3_25
161
+ mn_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_3_25
162
+ cr_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_1_25
163
+ fe_5_eq_acac_ax1_cyanide_ax2_oxo_s_2_20
164
+ mn_4_eq_water_ax1_water_ax2_oxo_s_4_5
165
+ fe_4_eq_ox_ax1_chloride_ax2_oxo_s_5_15
166
+ fe_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_4_15
167
+ mn_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_5
168
+ co_5_eq_cyanide_ax1_water_ax2_oxo_s_1_5
169
+ fe_4_eq_water_ax1_carbonyl_ax2_oxo_s_1_5
170
+ mn_5_eq_isothiocyanate_ax1_cyanide_ax2_oxo_s_3_30
171
+ mn_5_eq_carbonyl_ax1_ammonia_ax2_oxo_s_3_30
172
+ co_4_eq_acac_ax1_cyanide_ax2_oxo_s_4_30
173
+ mn_4_eq_isothiocyanate_ax1_ammonia_ax2_oxo_s_2_5
174
+ fe_5_eq_en_ax1_carbonyl_ax2_oxo_s_4_25
175
+ fe_5_eq_acac_ax1_cyanide_ax2_oxo_s_4_5
176
+ fe_5_eq_ox_ax1_pisc_ax2_oxo_s_4_5
177
+ fe_4_eq_en_ax1_pisc_ax2_oxo_s_3_5
178
+ mn_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_2_15
179
+ fe_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_1_5
180
+ mn_5_eq_en_ax1_water_ax2_oxo_s_3_30
181
+ cr_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_1_5
182
+ co_5_eq_acac_ax1_ammonia_ax2_oxo_s_3_15
183
+ fe_4_eq_phen_ax1_water_ax2_oxo_s_1_5
184
+ fe_5_eq_water_ax1_pisc_ax2_oxo_s_4_20
185
+ co_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_4_10
186
+ fe_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_2_5
187
+ cr_4_eq_water_ax1_water_ax2_oxo_s_3_30
188
+ fe_4_eq_pisc_ax1_water_ax2_oxo_s_1_25
189
+ fe_5_eq_en_ax1_water_ax2_oxo_s_4_0
190
+ mn_4_eq_acac_ax1_chloride_ax2_oxo_s_2_15
191
+ cr_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_3_25
192
+ fe_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_30
193
+ co_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_1_30
194
+ fe_4_eq_phen_ax1_chloride_ax2_oxo_s_5_0
195
+ fe_4_eq_phen_ax1_ammonia_ax2_oxo_s_1_10
196
+ co_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_1_10
197
+ fe_4_eq_en_ax1_ammonia_ax2_oxo_s_3_30
198
+ mn_4_eq_carbonyl_ax1_ammonia_ax2_oxo_s_2_0
199
+ mn_5_eq_en_ax1_cyanide_ax2_oxo_s_3_20
200
+ co_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_4_30
201
+ mn_4_eq_bipy_ax1_ammonia_ax2_oxo_s_4_5
202
+ fe_5_eq_cyanide_ax1_water_ax2_oxo_s_4_20
203
+ mn_4_eq_acac_ax1_chloride_ax2_oxo_s_2_20
204
+ fe_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_1_10
205
+ fe_5_eq_ox_ax1_chloride_ax2_oxo_s_4_10
206
+ fe_4_eq_en_ax1_pisc_ax2_oxo_s_3_0
207
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_5_25
208
+ fe_4_eq_acac_ax1_ammonia_ax2_oxo_s_5_5
209
+ fe_5_eq_acac_ax1_chloride_ax2_oxo_s_4_25
210
+ fe_4_eq_en_ax1_water_ax2_oxo_s_1_10
211
+ fe_4_eq_acac_ax1_cyanide_ax2_oxo_s_5_10
212
+ mn_4_eq_en_ax1_ammonia_ax2_oxo_s_2_10
213
+ fe_4_eq_pisc_ax1_water_ax2_oxo_s_1_30
214
+ fe_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_3_5
215
+ mn_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_2_30
216
+ mn_4_eq_acac_ax1_ammonia_ax2_oxo_s_2_0
217
+ mn_4_eq_misc_ax1_misc_ax2_oxo_s_4_10
218
+ fe_4_eq_en_ax1_pisc_ax2_oxo_s_3_15
219
+ mn_5_eq_en_ax1_cyanide_ax2_oxo_s_3_25
220
+ mn_4_eq_phen_ax1_chloride_ax2_oxo_s_4_10
221
+ fe_5_eq_acac_ax1_cyanide_ax2_oxo_s_2_5
222
+ mn_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_3_15
223
+ mn_4_eq_en_ax1_cyanide_ax2_oxo_s_2_0
224
+ mn_5_eq_acac_ax1_cyanide_ax2_oxo_s_3_5
225
+ fe_4_eq_en_ax1_ammonia_ax2_oxo_s_3_0
226
+ fe_4_eq_pisc_ax1_water_ax2_oxo_s_3_25
227
+ fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_1_15
228
+ mn_4_eq_acac_ax1_chloride_ax2_oxo_s_4_10
229
+ mn_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_3_30
230
+ mn_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_1_0
231
+ mn_5_eq_en_ax1_water_ax2_oxo_s_1_15
232
+ mn_5_eq_misc_ax1_misc_ax2_oxo_s_1_25
233
+ fe_4_eq_en_ax1_pisc_ax2_oxo_s_5_0
234
+ fe_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_5_25
235
+ fe_4_eq_en_ax1_water_ax2_oxo_s_3_30
236
+ cr_4_eq_chloride_ax1_chloride_ax2_oxo_s_3_20
237
+ cr_5_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_2_25
238
+ fe_5_eq_phen_ax1_chloride_ax2_oxo_s_4_20
239
+ mn_4_eq_ammonia_ax1_water_ax2_oxo_s_2_20
240
+ co_5_eq_cyanide_ax1_cyanide_ax2_oxo_s_1_20
241
+ mn_5_eq_water_ax1_water_ax2_oxo_s_1_0
242
+ co_5_eq_misc_ax1_misc_ax2_oxo_s_1_5
243
+ fe_4_eq_en_ax1_ammonia_ax2_oxo_s_5_0
244
+ cr_5_eq_water_ax1_chloride_ax2_oxo_s_2_5
245
+ fe_4_eq_ox_ax1_isothiocyanate_ax2_oxo_s_5_10
246
+ fe_4_eq_acac_ax1_cyanide_ax2_oxo_s_3_25
247
+ mn_5_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_1_5
248
+ fe_4_eq_isothiocyanate_ax1_cyanide_ax2_oxo_s_1_25
249
+ cr_4_eq_water_ax1_water_ax2_oxo_s_1_30
250
+ fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_1_5
251
+ mn_5_eq_pisc_ax1_water_ax2_oxo_s_3_15
252
+ mn_5_eq_en_ax1_ammonia_ax2_oxo_s_3_5
253
+ mn_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_4_0
254
+ mn_5_eq_en_ax1_ammonia_ax2_oxo_s_3_15
255
+ fe_5_eq_water_ax1_isothiocyanate_ax2_oxo_s_4_25
256
+ cr_4_eq_water_ax1_chloride_ax2_oxo_s_1_0
257
+ mn_5_eq_en_ax1_water_ax2_oxo_s_3_25
258
+ mn_4_eq_ammonia_ax1_water_ax2_oxo_s_4_5
259
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_5_15
260
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_1_25
261
+ fe_4_eq_acac_ax1_ammonia_ax2_oxo_s_1_25
262
+ fe_5_eq_chloride_ax1_pisc_ax2_oxo_s_4_20
263
+ cr_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_3_10
264
+ fe_5_eq_cyanide_ax1_cyanide_ax2_oxo_s_4_30
265
+ mn_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_2_20
266
+ fe_5_eq_ammonia_ax1_water_ax2_oxo_s_4_5
267
+ cr_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_3_15
268
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_5_0
269
+ co_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_1_5
270
+ fe_5_eq_tbuc_ax1_ammonia_ax2_oxo_s_4_0
271
+ mn_4_eq_en_ax1_ammonia_ax2_oxo_s_2_20
272
+ fe_4_eq_ammonia_ax1_pisc_ax2_oxo_s_5_30
273
+ mn_5_eq_chloride_ax1_chloride_ax2_oxo_s_1_10
274
+ mn_5_eq_isothiocyanate_ax1_cyanide_ax2_oxo_s_3_25
275
+ mn_4_eq_pisc_ax1_water_ax2_oxo_s_4_30
276
+ cr_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_3_5
277
+ fe_4_eq_en_ax1_carbonyl_ax2_oxo_s_1_20
278
+ mn_4_eq_en_ax1_water_ax2_oxo_s_2_30
279
+ fe_4_eq_ammonia_ax1_pisc_ax2_oxo_s_3_10
280
+ fe_5_eq_phen_ax1_water_ax2_oxo_s_4_5
281
+ mn_4_eq_bipy_ax1_ammonia_ax2_oxo_s_4_15
282
+ fe_4_eq_ammonia_ax1_pisc_ax2_oxo_s_5_5
283
+ fe_5_eq_ox_ax1_pisc_ax2_oxo_s_4_10
284
+ fe_5_eq_pisc_ax1_chloride_ax2_oxo_s_4_5
285
+ fe_4_eq_en_ax1_cyanide_ax2_oxo_s_5_30
286
+ fe_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_3_15
287
+ fe_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_4_20
288
+ mn_5_eq_ox_ax1_water_ax2_oxo_s_3_30
289
+ co_5_eq_ammonia_ax1_water_ax2_oxo_s_1_0
290
+ fe_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_5_30
291
+ fe_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_3_30
292
+ fe_4_eq_acac_ax1_ammonia_ax2_oxo_s_5_10
293
+ fe_4_eq_isothiocyanate_ax1_ammonia_ax2_oxo_s_5_25
294
+ fe_4_eq_ammonia_ax1_pisc_ax2_oxo_s_5_0
295
+ cr_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_2_30
296
+ fe_4_eq_ox_ax1_isothiocyanate_ax2_oxo_s_5_15
297
+ fe_4_eq_porphyrin_ax1_water_ax2_oxo_s_5_25
298
+ fe_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_5_5
299
+ co_5_eq_misc_ax1_misc_ax2_oxo_s_1_20
300
+ mn_5_eq_ammonia_ax1_pisc_ax2_oxo_s_1_15
301
+ fe_4_eq_pisc_ax1_chloride_ax2_oxo_s_5_10
302
+ fe_5_eq_en_ax1_cyanide_ax2_oxo_s_4_0
303
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_3_20
304
+ co_4_eq_ox_ax1_isothiocyanate_ax2_oxo_s_4_10
305
+ fe_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_4_0
306
+ fe_4_eq_ox_ax1_isothiocyanate_ax2_oxo_s_1_25
307
+ cr_4_eq_en_ax1_carbonyl_ax2_oxo_s_3_15
308
+ fe_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_5_25
309
+ mn_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_25
310
+ mn_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_1_10
311
+ mn_5_eq_carbonyl_ax1_cyanide_ax2_oxo_s_1_20
312
+ mn_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_2_10
313
+ fe_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_1_25
314
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_5_30
315
+ co_5_eq_cyanide_ax1_water_ax2_oxo_s_1_0
316
+ co_4_eq_acac_ax1_cyanide_ax2_oxo_s_2_25
317
+ cr_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_1_20
318
+ fe_5_eq_ox_ax1_chloride_ax2_oxo_s_4_20
319
+ fe_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_1_15
320
+ cr_4_eq_water_ax1_thiocyanate_ax2_oxo_s_3_15
321
+ mn_4_eq_acac_ax1_ammonia_ax2_oxo_s_2_5
322
+ fe_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_3_20
323
+ mn_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_1_0
324
+ fe_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_2_5
325
+ mn_5_eq_en_ax1_pisc_ax2_oxo_s_3_15
326
+ mn_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_4_0
327
+ mn_4_eq_water_ax1_pisc_ax2_oxo_s_4_25
328
+ fe_4_eq_en_ax1_ammonia_ax2_oxo_s_1_5
329
+ fe_4_eq_acac_ax1_cyanide_ax2_oxo_s_3_20
330
+ mn_5_eq_pisc_ax1_water_ax2_oxo_s_3_25
331
+ mn_5_eq_acac_ax1_chloride_ax2_oxo_s_3_30
332
+ co_5_eq_cyanide_ax1_water_ax2_oxo_s_1_30
333
+ fe_4_eq_misc_ax1_misc_ax2_oxo_s_5_15
334
+ fe_4_eq_phen_ax1_chloride_ax2_oxo_s_1_10
335
+ cr_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_3_25
336
+ cr_5_eq_en_ax1_ammonia_ax2_oxo_s_2_10
337
+ mn_4_eq_bipy_ax1_ammonia_ax2_oxo_s_4_25
338
+ fe_5_eq_porphyrin_ax1_ammonia_ax2_oxo_s_4_10
339
+ co_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_4_30
340
+ fe_5_eq_en_ax1_cyanide_ax2_oxo_s_4_10
341
+ cr_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_3_20
342
+ fe_4_eq_phen_ax1_ammonia_ax2_oxo_s_1_20
343
+ fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_3_15
344
+ fe_4_eq_en_ax1_ammonia_ax2_oxo_s_5_10
345
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_5_30
346
+ mn_4_eq_phen_ax1_ammonia_ax2_oxo_s_2_10
347
+ fe_4_eq_ammonia_ax1_water_ax2_oxo_s_3_0
348
+ fe_4_eq_phen_ax1_chloride_ax2_oxo_s_1_0
349
+ fe_5_eq_cyanide_ax1_water_ax2_oxo_s_4_5
350
+ mn_4_eq_water_ax1_carbonyl_ax2_oxo_s_2_20
351
+ fe_4_eq_en_ax1_water_ax2_oxo_s_1_30
352
+ fe_4_eq_acac_ax1_ammonia_ax2_oxo_s_5_15
353
+ fe_4_eq_isothiocyanate_ax1_water_ax2_oxo_s_1_20
354
+ cr_5_eq_water_ax1_carbonyl_ax2_oxo_s_2_25
355
+ co_4_eq_en_ax1_pisc_ax2_oxo_s_4_15
356
+ fe_4_eq_en_ax1_water_ax2_oxo_s_3_0
357
+ mn_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_4_10
358
+ cr_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_3_30
359
+ cr_5_eq_misc_ax1_misc_ax2_oxo_s_2_5
360
+ cr_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_1_15
361
+ fe_4_eq_porphyrin_ax1_water_ax2_oxo_s_3_15
362
+ fe_4_eq_porphyrin_ax1_water_ax2_oxo_s_1_5
363
+ fe_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_5_10
364
+ fe_5_eq_acac_ax1_cyanide_ax2_oxo_s_4_15
365
+ fe_5_eq_water_ax1_isothiocyanate_ax2_oxo_s_4_15
366
+ fe_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1_20
367
+ fe_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_5_15
368
+ fe_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_5_20
369
+ fe_4_eq_en_ax1_ammonia_ax2_oxo_s_3_20
370
+ mn_4_eq_phen_ax1_ammonia_ax2_oxo_s_4_10
371
+ mn_4_eq_carbonyl_ax1_ammonia_ax2_oxo_s_2_20
372
+ cr_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_1_0
373
+ co_5_eq_ammonia_ax1_water_ax2_oxo_s_3_30
374
+ fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_1_25
375
+ fe_5_eq_en_ax1_water_ax2_oxo_s_4_30
376
+ mn_4_eq_tbuc_ax1_ammonia_ax2_oxo_s_4_25
377
+ fe_4_eq_water_ax1_chloride_ax2_oxo_s_5_15
378
+ co_4_eq_en_ax1_pisc_ax2_oxo_s_4_25
379
+ fe_4_eq_pisc_ax1_chloride_ax2_oxo_s_1_20
380
+ mn_4_eq_misc_ax1_misc_ax2_oxo_s_4_5
381
+ fe_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_1_25
382
+ fe_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_1_15
383
+ fe_5_eq_ox_ax1_pisc_ax2_oxo_s_4_15
384
+ fe_4_eq_porphyrin_ax1_water_ax2_oxo_s_1_25
385
+ fe_4_eq_en_ax1_cyanide_ax2_oxo_s_3_15
386
+ fe_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_1_25
387
+ fe_4_eq_misc_ax1_misc_ax2_oxo_s_1_10
388
+ cr_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_1_25
389
+ mn_5_eq_carbonyl_ax1_ammonia_ax2_oxo_s_3_15
390
+ mn_4_eq_en_ax1_cyanide_ax2_oxo_s_2_30
391
+ cr_4_eq_water_ax1_thiocyanate_ax2_oxo_s_3_10
392
+ fe_5_eq_porphyrin_ax1_cyanide_ax2_oxo_s_4_15
393
+ mn_4_eq_bipy_ax1_ammonia_ax2_oxo_s_2_30
394
+ fe_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_1_25
395
+ mn_4_eq_en_ax1_carbonyl_ax2_oxo_s_4_15
396
+ co_4_eq_ox_ax1_isothiocyanate_ax2_oxo_s_4_30
397
+ mn_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_2_0
398
+ cr_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_1_10
399
+ fe_4_eq_phen_ax1_water_ax2_oxo_s_1_25
400
+ fe_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_4_10
401
+ co_4_eq_en_ax1_pisc_ax2_oxo_s_4_0
402
+ mn_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_4_25
403
+ mn_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_3_5
404
+ fe_4_eq_ox_ax1_isothiocyanate_ax2_oxo_s_1_20
405
+ fe_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_3_30
406
+ fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_3_20
407
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_5_15
408
+ co_5_eq_acac_ax1_ammonia_ax2_oxo_s_3_20
409
+ fe_5_eq_misc_ax1_misc_ax2_oxo_s_4_30
410
+ fe_4_eq_porphyrin_ax1_water_ax2_oxo_s_3_30
411
+ co_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_3_15
412
+ cr_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_1_15
413
+ mn_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_1_10
414
+ fe_5_eq_acac_ax1_cyanide_ax2_oxo_s_4_0
415
+ fe_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_3_25
416
+ mn_5_eq_water_ax1_isothiocyanate_ax2_oxo_s_1_10
417
+ fe_4_eq_en_ax1_cyanide_ax2_oxo_s_1_25
418
+ fe_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_1_15
419
+ fe_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_4_10