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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molSimplify/tf_nn/oxoandhomo/homo_empty_train_names.csv ADDED
@@ -0,0 +1,513 @@
1
+ cr_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_3
2
+ mn_4_eq_acac_ax1_chloride_ax2_oxo_s_4
3
+ cr_4_eq_pyridine_ax1_ammonia_ax2_oxo_s_3
4
+ cr_5_eq_water_ax1_ammonia_ax2_oxo_s_2
5
+ co_5_eq_pyrrole_ax1_cyanopyridine_ax2_oxo_s_5
6
+ co_5_eq_cyanide_ax1_water_ax2_oxo_s_1
7
+ mn_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_4
8
+ co_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_4
9
+ fe_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_5
10
+ fe_4_eq_chloride_ax1_pisc_ax2_oxo_s_3
11
+ fe_4_eq_ammonia_ax1_pisc_ax2_oxo_s_5
12
+ mn_4_eq_water_ax1_water_ax2_oxo_s_4
13
+ cr_5_eq_acac_ax1_ammonia_ax2_oxo_s_2
14
+ fe_5_eq_water_ax1_carbonyl_ax2_oxo_s_4
15
+ mn_4_eq_water_ax1_carbonyl_ax2_oxo_s_4
16
+ cr_4_eq_water_ax1_water_ax2_oxo_s_1
17
+ cr_4_eq_en_ax1_ammonia_ax2_oxo_s_1
18
+ co_4_eq_ammonia_ax1_water_ax2_oxo_s_4
19
+ fe_4_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_3
20
+ mn_5_eq_ammonia_ax1_nme3_ax2_oxo_s_1
21
+ cr_4_eq_carbonyl_ax1_thiocyanate_ax2_oxo_s_1
22
+ co_5_eq_acac_ax1_ammonia_ax2_oxo_s_5
23
+ mn_4_eq_ammonia_ax1_pyridine_ax2_oxo_s_2
24
+ cr_4_eq_bipy_ax1_nme3_ax2_oxo_s_1
25
+ cr_4_eq_water_ax1_isothiocyanate_ax2_oxo_s_1
26
+ fe_4_eq_ammonia_ax1_pisc_ax2_oxo_s_3
27
+ cr_5_eq_chloride_ax1_pisc_ax2_oxo_s_2
28
+ fe_4_eq_pme3_ax1_phosphine_ax2_oxo_s_3
29
+ mn_5_eq_acac_ax1_chloride_ax2_oxo_s_1
30
+ fe_5_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_2
31
+ fe_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_3
32
+ fe_5_eq_pyridine_ax1_ammonia_ax2_oxo_s_4
33
+ cr_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_1
34
+ cr_4_eq_ammonia_ax1_pyridine_ax2_oxo_s_3
35
+ fe_4_eq_en_ax1_water_ax2_oxo_s_3
36
+ cr_4_eq_ammonia_ax1_water_ax2_oxo_s_1
37
+ fe_5_eq_pyridine_ax1_pyridine_ax2_oxo_s_2
38
+ co_5_eq_isothiocyanate_ax1_cyanide_ax2_oxo_s_5
39
+ cr_5_eq_ammonia_ax1_water_ax2_oxo_s_2
40
+ co_4_eq_ammonia_ax1_pyridine_ax2_oxo_s_4
41
+ co_5_eq_ammonia_ax1_water_ax2_oxo_s_1
42
+ cr_4_eq_pisc_ax1_chloride_ax2_oxo_s_1
43
+ fe_5_eq_water_ax1_pisc_ax2_oxo_s_4
44
+ fe_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_3
45
+ co_4_eq_ox_ax1_pisc_ax2_oxo_s_2
46
+ fe_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_4
47
+ co_5_eq_pyrrole_ax1_cyanopyridine_ax2_oxo_s_3
48
+ co_5_eq_pyridine_ax1_pyridine_ax2_oxo_s_5
49
+ fe_4_eq_ox_ax1_isothiocyanate_ax2_oxo_s_5
50
+ fe_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_1
51
+ mn_4_eq_ome2_ax1_furan_ax2_oxo_s_2
52
+ mn_4_eq_ox_ax1_chloride_ax2_oxo_s_4
53
+ co_4_eq_water_ax1_nme3_ax2_oxo_s_4
54
+ mn_5_eq_ome2_ax1_furan_ax2_oxo_s_1
55
+ fe_4_eq_en_ax1_ammonia_ax2_oxo_s_3
56
+ co_5_eq_ammonia_ax1_pisc_ax2_oxo_s_1
57
+ cr_4_eq_water_ax1_ome2_ax2_oxo_s_1
58
+ co_5_eq_pisc_ax1_chloride_ax2_oxo_s_3
59
+ mn_4_eq_pme3_ax1_phosphine_ax2_oxo_s_2
60
+ co_5_eq_ammonia_ax1_nme3_ax2_oxo_s_3
61
+ co_5_eq_ammonia_ax1_pyridine_ax2_oxo_s_1
62
+ mn_5_eq_water_ax1_chloride_ax2_oxo_s_1
63
+ mn_5_eq_ammonia_ax1_nme3_ax2_oxo_s_3
64
+ co_4_eq_acac_ax1_ammonia_ax2_oxo_s_4
65
+ co_5_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_3
66
+ co_5_eq_pisc_ax1_isothiocyanate_ax2_oxo_s_1
67
+ fe_4_eq_phosphine_ax1_phosphine_ax2_oxo_s_3
68
+ fe_4_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_3
69
+ fe_4_eq_isothiocyanate_ax1_cyanide_ax2_oxo_s_5
70
+ fe_5_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_4
71
+ mn_4_eq_bipy_ax1_ammonia_ax2_oxo_s_2
72
+ fe_4_eq_water_ax1_ome2_ax2_oxo_s_1
73
+ co_4_eq_tbuc_ax1_ammonia_ax2_oxo_s_2
74
+ fe_4_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_1
75
+ co_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_4
76
+ mn_4_eq_water_ax1_cyanopyridine_ax2_oxo_s_4
77
+ fe_4_eq_acac_ax1_ammonia_ax2_oxo_s_5
78
+ cr_4_eq_en_ax1_pisc_ax2_oxo_s_1
79
+ mn_4_eq_ome2_ax1_water_ax2_oxo_s_4
80
+ co_5_eq_en_ax1_carbonyl_ax2_oxo_s_3
81
+ fe_5_eq_acac_ax1_cyanide_ax2_oxo_s_2
82
+ mn_5_eq_en_ax1_pisc_ax2_oxo_s_1
83
+ co_4_eq_acac_ax1_carbonyl_ax2_oxo_s_2
84
+ co_4_eq_ox_ax1_chloride_ax2_oxo_s_4
85
+ mn_4_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_4
86
+ fe_4_eq_cyanide_ax1_water_ax2_oxo_s_3
87
+ cr_5_eq_phen_ax1_chloride_ax2_oxo_s_2
88
+ mn_4_eq_ome2_ax1_nme3_ax2_oxo_s_4
89
+ fe_4_eq_phen_ax1_chloride_ax2_oxo_s_3
90
+ fe_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_3
91
+ co_5_eq_ox_ax1_pisc_ax2_oxo_s_1
92
+ fe_4_eq_water_ax1_cyanopyridine_ax2_oxo_s_5
93
+ mn_5_eq_water_ax1_pisc_ax2_oxo_s_3
94
+ co_4_eq_water_ax1_ome2_ax2_oxo_s_4
95
+ mn_5_eq_ome2_ax1_ome2_ax2_oxo_s_3
96
+ fe_4_eq_phosphine_ax1_pme3_ax2_oxo_s_1
97
+ mn_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_2
98
+ cr_5_eq_ome2_ax1_ome2_ax2_oxo_s_2
99
+ mn_5_eq_pyrrole_ax1_water_ax2_oxo_s_1
100
+ mn_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_4
101
+ fe_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_5
102
+ mn_5_eq_bipy_ax1_nme3_ax2_oxo_s_1
103
+ fe_4_eq_acac_ax1_carbonyl_ax2_oxo_s_3
104
+ fe_4_eq_porphyrin_ax1_water_ax2_oxo_s_5
105
+ fe_4_eq_pyridine_ax1_pyridine_ax2_oxo_s_1
106
+ mn_5_eq_ome2_ax1_pyridine_ax2_oxo_s_3
107
+ fe_4_eq_acac_ax1_ammonia_ax2_oxo_s_3
108
+ cr_4_eq_water_ax1_water_ax2_oxo_s_3
109
+ fe_4_eq_bifuran_ax1_nme3_ax2_oxo_s_5
110
+ cr_4_eq_phen_ax1_chloride_ax2_oxo_s_3
111
+ mn_5_eq_porphyrin_ax1_ammonia_ax2_oxo_s_1
112
+ co_4_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_4
113
+ co_5_eq_carbonyl_ax1_ammonia_ax2_oxo_s_1
114
+ cr_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_3
115
+ co_5_eq_en_ax1_pisc_ax2_oxo_s_1
116
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_3
117
+ fe_5_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_4
118
+ fe_4_eq_pyridine_ax1_nme3_ax2_oxo_s_5
119
+ cr_4_eq_phen_ax1_ammonia_ax2_oxo_s_1
120
+ fe_4_eq_pyridine_ax1_pyridine_ax2_oxo_s_5
121
+ fe_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_5
122
+ co_4_eq_pyridine_ax1_nme3_ax2_oxo_s_4
123
+ co_4_eq_porphyrin_ax1_water_ax2_oxo_s_2
124
+ fe_4_eq_water_ax1_ome2_ax2_oxo_s_5
125
+ mn_4_eq_water_ax1_pisc_ax2_oxo_s_4
126
+ fe_4_eq_phosphine_ax1_phosphine_ax2_oxo_s_1
127
+ co_5_eq_pyrrole_ax1_ome2_ax2_oxo_s_3
128
+ fe_4_eq_pisc_ax1_chloride_ax2_oxo_s_1
129
+ fe_5_eq_phen_ax1_chloride_ax2_oxo_s_4
130
+ cr_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_3
131
+ fe_4_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_3
132
+ co_5_eq_phosphine_ax1_phosphine_ax2_oxo_s_1
133
+ co_4_eq_phosphine_ax1_pph3_ax2_oxo_s_2
134
+ mn_5_eq_pisc_ax1_water_ax2_oxo_s_3
135
+ mn_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_1
136
+ cr_4_eq_en_ax1_water_ax2_oxo_s_3
137
+ co_5_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_5
138
+ co_4_eq_ome2_ax1_furan_ax2_oxo_s_4
139
+ co_5_eq_chloride_ax1_chloride_ax2_oxo_s_3
140
+ fe_4_eq_water_ax1_carbonyl_ax2_oxo_s_5
141
+ cr_4_eq_furan_ax1_furan_ax2_oxo_s_3
142
+ fe_4_eq_chloride_ax1_chloride_ax2_oxo_s_1
143
+ cr_4_eq_furan_ax1_ome2_ax2_oxo_s_1
144
+ fe_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_5
145
+ fe_5_eq_pyrrole_ax1_cyanopyridine_ax2_oxo_s_4
146
+ fe_4_eq_ome2_ax1_furan_ax2_oxo_s_1
147
+ mn_4_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_4
148
+ fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_1
149
+ fe_4_eq_phosphine_ax1_pme3_ax2_oxo_s_3
150
+ mn_5_eq_en_ax1_water_ax2_oxo_s_3
151
+ mn_4_eq_misc_ax1_misc_ax2_oxo_s_2
152
+ fe_4_eq_ammonia_ax1_pyridine_ax2_oxo_s_3
153
+ fe_4_eq_water_ax1_furan_ax2_oxo_s_1
154
+ fe_4_eq_water_ax1_nme3_ax2_oxo_s_5
155
+ fe_5_eq_pme3_ax1_pme3_ax2_oxo_s_4
156
+ fe_4_eq_isothiocyanate_ax1_ammonia_ax2_oxo_s_5
157
+ fe_4_eq_ammonia_ax1_pyridine_ax2_oxo_s_5
158
+ fe_5_eq_acac_ax1_chloride_ax2_oxo_s_4
159
+ mn_5_eq_pisc_ax1_chloride_ax2_oxo_s_1
160
+ fe_4_eq_pme3_ax1_phosphine_ax2_oxo_s_1
161
+ mn_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_4
162
+ mn_4_eq_water_ax1_pisc_ax2_oxo_s_2
163
+ co_4_eq_misc_ax1_misc_ax2_oxo_s_4
164
+ fe_4_eq_en_ax1_water_ax2_oxo_s_1
165
+ co_5_eq_porphyrin_ax1_water_ax2_oxo_s_3
166
+ co_5_eq_water_ax1_ammonia_ax2_oxo_s_5
167
+ fe_5_eq_acac_ax1_cyanide_ax2_oxo_s_4
168
+ cr_4_eq_water_ax1_thiocyanate_ax2_oxo_s_3
169
+ fe_4_eq_ome2_ax1_pyridine_ax2_oxo_s_1
170
+ fe_4_eq_misc_ax1_misc_ax2_oxo_s_3
171
+ mn_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_1
172
+ fe_4_eq_phen_ax1_ammonia_ax2_oxo_s_5
173
+ mn_4_eq_acac_ax1_chloride_ax2_oxo_s_2
174
+ co_5_eq_water_ax1_ome2_ax2_oxo_s_1
175
+ mn_4_eq_isothiocyanate_ax1_water_ax2_oxo_s_2
176
+ co_5_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_1
177
+ co_4_eq_water_ax1_ammonia_ax2_oxo_s_4
178
+ cr_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_1
179
+ co_5_eq_bipy_ax1_water_ax2_oxo_s_5
180
+ mn_5_eq_phen_ax1_ammonia_ax2_oxo_s_3
181
+ cr_4_eq_isothiocyanate_ax1_cyanide_ax2_oxo_s_3
182
+ cr_4_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_1
183
+ fe_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_4
184
+ fe_4_eq_acac_ax1_chloride_ax2_oxo_s_1
185
+ fe_4_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_5
186
+ mn_4_eq_porphyrin_ax1_water_ax2_oxo_s_4
187
+ fe_4_eq_phen_ax1_ammonia_ax2_oxo_s_1
188
+ fe_5_eq_cyanide_ax1_ammonia_ax2_oxo_s_4
189
+ fe_4_eq_water_ax1_chloride_ax2_oxo_s_5
190
+ co_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_4
191
+ fe_5_eq_phosphine_ax1_pme3_ax2_oxo_s_4
192
+ fe_5_eq_cyanide_ax1_cyanide_ax2_oxo_s_4
193
+ co_4_eq_ome2_ax1_pyridine_ax2_oxo_s_4
194
+ mn_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_2
195
+ fe_4_eq_pyridine_ax1_ammonia_ax2_oxo_s_5
196
+ mn_5_eq_bifuran_ax1_ammonia_ax2_oxo_s_1
197
+ fe_4_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_1
198
+ co_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_1
199
+ cr_4_eq_water_ax1_isothiocyanate_ax2_oxo_s_3
200
+ cr_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_1
201
+ fe_4_eq_isothiocyanate_ax1_ammonia_ax2_oxo_s_1
202
+ fe_4_eq_ammonia_ax1_carbonyl_ax2_oxo_s_1
203
+ co_4_eq_ammonia_ax1_pisc_ax2_oxo_s_4
204
+ cr_5_eq_water_ax1_water_ax2_oxo_s_2
205
+ fe_4_eq_ox_ax1_isothiocyanate_ax2_oxo_s_3
206
+ cr_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_3
207
+ mn_4_eq_ome2_ax1_pyridine_ax2_oxo_s_4
208
+ fe_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_1
209
+ fe_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_5
210
+ mn_5_eq_ammonia_ax1_pyridine_ax2_oxo_s_1
211
+ fe_4_eq_bifuran_ax1_ammonia_ax2_oxo_s_5
212
+ co_5_eq_en_ax1_water_ax2_oxo_s_1
213
+ cr_4_eq_water_ax1_furan_ax2_oxo_s_3
214
+ fe_4_eq_water_ax1_water_ax2_oxo_s_5
215
+ fe_4_eq_water_ax1_isothiocyanate_ax2_oxo_s_3
216
+ mn_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_2
217
+ co_4_eq_en_ax1_ammonia_ax2_oxo_s_4
218
+ co_4_eq_acac_ax1_chloride_ax2_oxo_s_4
219
+ mn_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_4
220
+ fe_5_eq_pisc_ax1_cyanide_ax2_oxo_s_4
221
+ co_5_eq_misc_ax1_misc_ax2_oxo_s_1
222
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_5
223
+ co_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_4
224
+ co_5_eq_pisc_ax1_isothiocyanate_ax2_oxo_s_3
225
+ mn_5_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_1
226
+ co_4_eq_pyridine_ax1_ammonia_ax2_oxo_s_2
227
+ fe_4_eq_ome2_ax1_furan_ax2_oxo_s_5
228
+ mn_4_eq_pyrrole_ax1_water_ax2_oxo_s_2
229
+ co_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_3
230
+ mn_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_1
231
+ mn_5_eq_phen_ax1_chloride_ax2_oxo_s_1
232
+ cr_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_1
233
+ co_5_eq_ammonia_ax1_pyridine_ax2_oxo_s_5
234
+ fe_4_eq_water_ax1_carbonyl_ax2_oxo_s_1
235
+ co_5_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_3
236
+ fe_5_eq_ox_ax1_water_ax2_oxo_s_4
237
+ cr_4_eq_isothiocyanate_ax1_water_ax2_oxo_s_3
238
+ fe_5_eq_en_ax1_ammonia_ax2_oxo_s_2
239
+ co_5_eq_water_ax1_pisc_ax2_oxo_s_5
240
+ fe_4_eq_pisc_ax1_water_ax2_oxo_s_1
241
+ fe_4_eq_water_ax1_ammonia_ax2_oxo_s_5
242
+ cr_4_eq_acac_ax1_cyanide_ax2_oxo_s_3
243
+ mn_4_eq_water_ax1_chloride_ax2_oxo_s_4
244
+ mn_4_eq_en_ax1_ammonia_ax2_oxo_s_2
245
+ co_5_eq_pisc_ax1_cyanide_ax2_oxo_s_3
246
+ co_4_eq_water_ax1_pisc_ax2_oxo_s_4
247
+ fe_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_3
248
+ cr_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_3
249
+ mn_5_eq_water_ax1_pisc_ax2_oxo_s_1
250
+ fe_5_eq_pisc_ax1_water_ax2_oxo_s_4
251
+ co_4_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_2
252
+ co_4_eq_acac_ax1_ammonia_ax2_oxo_s_2
253
+ cr_4_eq_pisc_ax1_water_ax2_oxo_s_3
254
+ cr_5_eq_carbonyl_ax1_cyanide_ax2_oxo_s_2
255
+ cr_5_eq_ome2_ax1_water_ax2_oxo_s_2
256
+ mn_5_eq_pyridine_ax1_pyridine_ax2_oxo_s_1
257
+ co_5_eq_chloride_ax1_pisc_ax2_oxo_s_3
258
+ mn_4_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_2
259
+ mn_4_eq_misc_ax1_misc_ax2_oxo_s_4
260
+ fe_4_eq_acac_ax1_carbonyl_ax2_oxo_s_5
261
+ fe_5_eq_phen_ax1_water_ax2_oxo_s_4
262
+ fe_5_eq_water_ax1_isothiocyanate_ax2_oxo_s_4
263
+ mn_4_eq_pyridine_ax1_ammonia_ax2_oxo_s_4
264
+ mn_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_3
265
+ fe_5_eq_en_ax1_pisc_ax2_oxo_s_4
266
+ co_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_4
267
+ co_4_eq_phosphine_ax1_pme3_ax2_oxo_s_2
268
+ fe_5_eq_en_ax1_carbonyl_ax2_oxo_s_4
269
+ co_4_eq_water_ax1_water_ax2_oxo_s_4
270
+ mn_4_eq_en_ax1_pisc_ax2_oxo_s_2
271
+ cr_4_eq_pyridine_ax1_pyridine_ax2_oxo_s_3
272
+ co_5_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_3
273
+ fe_4_eq_misc_ax1_misc_ax2_oxo_s_5
274
+ cr_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_2
275
+ fe_4_eq_phen_ax1_water_ax2_oxo_s_1
276
+ co_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_3
277
+ mn_4_eq_bipy_ax1_water_ax2_oxo_s_4
278
+ cr_4_eq_ome2_ax1_furan_ax2_oxo_s_1
279
+ mn_4_eq_phen_ax1_chloride_ax2_oxo_s_2
280
+ fe_4_eq_ome2_ax1_pyridine_ax2_oxo_s_5
281
+ fe_4_eq_furan_ax1_furan_ax2_oxo_s_5
282
+ co_4_eq_pisc_ax1_cyanide_ax2_oxo_s_2
283
+ fe_5_eq_ammonia_ax1_ammonia_ax2_oxo_s_2
284
+ fe_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_3
285
+ co_4_eq_ome2_ax1_pyridine_ax2_oxo_s_2
286
+ cr_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_3
287
+ cr_4_eq_furan_ax1_furan_ax2_oxo_s_1
288
+ fe_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_5
289
+ fe_4_eq_water_ax1_chloride_ax2_oxo_s_1
290
+ co_5_eq_acac_ax1_carbonyl_ax2_oxo_s_5
291
+ co_5_eq_pisc_ax1_water_ax2_oxo_s_3
292
+ fe_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_1
293
+ cr_4_eq_water_ax1_ammonia_ax2_oxo_s_3
294
+ co_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_2
295
+ fe_4_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_1
296
+ cr_4_eq_isothiocyanate_ax1_cyanide_ax2_oxo_s_1
297
+ fe_4_eq_en_ax1_ammonia_ax2_oxo_s_1
298
+ co_5_eq_carbonyl_ax1_cyanide_ax2_oxo_s_1
299
+ cr_4_eq_bifuran_ax1_ammonia_ax2_oxo_s_1
300
+ fe_4_eq_phen_ax1_chloride_ax2_oxo_s_1
301
+ fe_4_eq_pyridine_ax1_ammonia_ax2_oxo_s_1
302
+ fe_5_eq_en_ax1_water_ax2_oxo_s_4
303
+ fe_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_3
304
+ mn_4_eq_ammonia_ax1_water_ax2_oxo_s_2
305
+ cr_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_1
306
+ fe_4_eq_ome2_ax1_pyridine_ax2_oxo_s_3
307
+ co_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_5
308
+ cr_4_eq_ome2_ax1_pyridine_ax2_oxo_s_1
309
+ co_4_eq_carbonyl_ax1_ammonia_ax2_oxo_s_2
310
+ mn_4_eq_water_ax1_nme3_ax2_oxo_s_4
311
+ mn_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_4
312
+ cr_4_eq_water_ax1_carbonyl_ax2_oxo_s_3
313
+ cr_4_eq_isothiocyanate_ax1_ammonia_ax2_oxo_s_1
314
+ fe_4_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_1
315
+ co_4_eq_water_ax1_carbonyl_ax2_oxo_s_4
316
+ cr_4_eq_bifuran_ax1_nme3_ax2_oxo_s_1
317
+ cr_4_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_1
318
+ fe_4_eq_porphyrin_ax1_water_ax2_oxo_s_3
319
+ cr_4_eq_porphyrin_ax1_water_ax2_oxo_s_1
320
+ fe_4_eq_en_ax1_cyanide_ax2_oxo_s_5
321
+ cr_4_eq_water_ax1_cyanopyridine_ax2_oxo_s_3
322
+ mn_5_eq_pyridine_ax1_pyridine_ax2_oxo_s_3
323
+ cr_4_eq_phosphine_ax1_pme3_ax2_oxo_s_3
324
+ mn_5_eq_en_ax1_pisc_ax2_oxo_s_3
325
+ fe_4_eq_ammonia_ax1_water_ax2_oxo_s_5
326
+ fe_4_eq_pyrrole_ax1_cyanopyridine_ax2_oxo_s_3
327
+ cr_4_eq_furan_ax1_nme3_ax2_oxo_s_1
328
+ cr_4_eq_water_ax1_ome2_ax2_oxo_s_3
329
+ fe_5_eq_chloride_ax1_pisc_ax2_oxo_s_4
330
+ co_4_eq_ome2_ax1_ome2_ax2_oxo_s_2
331
+ cr_5_eq_ome2_ax1_pyridine_ax2_oxo_s_2
332
+ mn_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_4
333
+ fe_4_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_3
334
+ co_5_eq_water_ax1_chloride_ax2_oxo_s_1
335
+ fe_5_eq_ammonia_ax1_water_ax2_oxo_s_2
336
+ fe_4_eq_en_ax1_water_ax2_oxo_s_5
337
+ fe_4_eq_pyridine_ax1_ammonia_ax2_oxo_s_3
338
+ cr_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_3
339
+ mn_4_eq_ome2_ax1_water_ax2_oxo_s_2
340
+ mn_5_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_1
341
+ cr_4_eq_acac_ax1_ammonia_ax2_oxo_s_1
342
+ co_5_eq_en_ax1_pisc_ax2_oxo_s_3
343
+ co_4_eq_phosphine_ax1_phosphine_ax2_oxo_s_2
344
+ mn_5_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_1
345
+ mn_5_eq_acac_ax1_ammonia_ax2_oxo_s_3
346
+ fe_4_eq_water_ax1_nme3_ax2_oxo_s_1
347
+ fe_5_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_2
348
+ fe_4_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_5
349
+ fe_4_eq_ammonia_ax1_nme3_ax2_oxo_s_5
350
+ fe_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_5
351
+ co_4_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_4
352
+ mn_4_eq_acac_ax1_ammonia_ax2_oxo_s_2
353
+ co_4_eq_en_ax1_pisc_ax2_oxo_s_4
354
+ cr_5_eq_pyridine_ax1_ammonia_ax2_oxo_s_2
355
+ cr_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_1
356
+ fe_4_eq_en_ax1_pisc_ax2_oxo_s_3
357
+ mn_4_eq_bipy_ax1_nme3_ax2_oxo_s_4
358
+ mn_4_eq_phen_ax1_chloride_ax2_oxo_s_4
359
+ mn_4_eq_isothiocyanate_ax1_chloride_ax2_oxo_s_4
360
+ co_5_eq_ammonia_ax1_carbonyl_ax2_oxo_s_3
361
+ mn_4_eq_isothiocyanate_ax1_ammonia_ax2_oxo_s_2
362
+ fe_4_eq_ome2_ax1_water_ax2_oxo_s_1
363
+ fe_4_eq_water_ax1_cyanopyridine_ax2_oxo_s_1
364
+ mn_5_eq_phosphine_ax1_phosphine_ax2_oxo_s_3
365
+ mn_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_3
366
+ fe_4_eq_water_ax1_water_ax2_oxo_s_1
367
+ fe_5_eq_cyanide_ax1_water_ax2_oxo_s_4
368
+ co_4_eq_cyanide_ax1_cyanide_ax2_oxo_s_2
369
+ co_4_eq_en_ax1_cyanide_ax2_oxo_s_4
370
+ co_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_4
371
+ fe_4_eq_isothiocyanate_ax1_carbonyl_ax2_oxo_s_5
372
+ cr_4_eq_ome2_ax1_ome2_ax2_oxo_s_1
373
+ co_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_2
374
+ fe_5_eq_ammonia_ax1_pisc_ax2_oxo_s_4
375
+ mn_4_eq_water_ax1_carbonyl_ax2_oxo_s_2
376
+ co_4_eq_en_ax1_water_ax2_oxo_s_2
377
+ co_4_eq_ome2_ax1_ome2_ax2_oxo_s_4
378
+ fe_5_eq_pisc_ax1_pisc_ax2_oxo_s_4
379
+ mn_4_eq_isothiocyanate_ax1_isothiocyanate_ax2_oxo_s_2
380
+ fe_4_eq_ome2_ax1_water_ax2_oxo_s_5
381
+ cr_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_3
382
+ fe_4_eq_phosphine_ax1_pph3_ax2_oxo_s_1
383
+ cr_5_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_2
384
+ mn_5_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_1
385
+ cr_4_eq_en_ax1_ammonia_ax2_oxo_s_3
386
+ co_5_eq_en_ax1_water_ax2_oxo_s_3
387
+ fe_4_eq_pyrrole_ax1_ome2_ax2_oxo_s_3
388
+ co_5_eq_cyanide_ax1_water_ax2_oxo_s_5
389
+ cr_4_eq_pisc_ax1_water_ax2_oxo_s_1
390
+ fe_4_eq_ome2_ax1_ome2_ax2_oxo_s_1
391
+ mn_4_eq_pisc_ax1_water_ax2_oxo_s_2
392
+ mn_5_eq_pisc_ax1_isothiocyanate_ax2_oxo_s_1
393
+ mn_4_eq_bipy_ax1_ammonia_ax2_oxo_s_4
394
+ mn_5_eq_water_ax1_cyanopyridine_ax2_oxo_s_1
395
+ co_5_eq_phosphine_ax1_pph3_ax2_oxo_s_3
396
+ co_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_2
397
+ cr_4_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_3
398
+ co_5_eq_pisc_ax1_chloride_ax2_oxo_s_5
399
+ cr_4_eq_water_ax1_nme3_ax2_oxo_s_3
400
+ mn_5_eq_en_ax1_ammonia_ax2_oxo_s_3
401
+ mn_4_eq_pisc_ax1_water_ax2_oxo_s_4
402
+ co_5_eq_en_ax1_carbonyl_ax2_oxo_s_1
403
+ co_5_eq_phosphine_ax1_pme3_ax2_oxo_s_3
404
+ fe_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_1
405
+ mn_4_eq_ome2_ax1_pyridine_ax2_oxo_s_2
406
+ fe_5_eq_misc_ax1_misc_ax2_oxo_s_2
407
+ cr_4_eq_ome2_ax1_water_ax2_oxo_s_1
408
+ mn_4_eq_porphyrin_ax1_cyanide_ax2_oxo_s_4
409
+ mn_5_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_3
410
+ mn_4_eq_porphyrin_ax1_ammonia_ax2_oxo_s_4
411
+ mn_5_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_3
412
+ cr_4_eq_bipyrrole_ax1_pyridine_ax2_oxo_s_1
413
+ cr_4_eq_ammonia_ax1_pyridine_ax2_oxo_s_1
414
+ co_5_eq_pme3_ax1_phosphine_ax2_oxo_s_1
415
+ fe_4_eq_ox_ax1_chloride_ax2_oxo_s_5
416
+ fe_4_eq_pisc_ax1_water_ax2_oxo_s_3
417
+ fe_4_eq_ammonia_ax1_nme3_ax2_oxo_s_1
418
+ mn_4_eq_ome2_ax1_tetrahydrofuran_ax2_oxo_s_2
419
+ fe_4_eq_ammonia_ax1_pyridine_ax2_oxo_s_1
420
+ co_5_eq_cyanide_ax1_cyanide_ax2_oxo_s_3
421
+ mn_4_eq_water_ax1_ammonia_ax2_oxo_s_2
422
+ mn_5_eq_water_ax1_ome2_ax2_oxo_s_1
423
+ mn_4_eq_ome2_ax1_ome2_ax2_oxo_s_4
424
+ fe_4_eq_ammonia_ax1_pisc_ax2_oxo_s_1
425
+ co_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_1
426
+ fe_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_5
427
+ fe_5_eq_cyanopyridine_ax1_ammonia_ax2_oxo_s_4
428
+ cr_4_eq_misc_ax1_misc_ax2_oxo_s_1
429
+ mn_5_eq_isothiocyanate_ax1_carbonyl_ax2_oxo_s_3
430
+ fe_5_eq_en_ax1_cyanide_ax2_oxo_s_4
431
+ fe_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_2
432
+ cr_4_eq_phosphine_ax1_pph3_ax2_oxo_s_3
433
+ fe_5_eq_phosphine_ax1_phosphine_ax2_oxo_s_2
434
+ mn_5_eq_ox_ax1_chloride_ax2_oxo_s_3
435
+ mn_5_eq_ammonia_ax1_water_ax2_oxo_s_3
436
+ fe_4_eq_ome2_ax1_furan_ax2_oxo_s_3
437
+ mn_4_eq_porphyrin_ax1_water_ax2_oxo_s_2
438
+ mn_5_eq_water_ax1_water_ax2_oxo_s_1
439
+ mn_4_eq_en_ax1_water_ax2_oxo_s_2
440
+ fe_5_eq_ox_ax1_chloride_ax2_oxo_s_4
441
+ co_5_eq_ammonia_ax1_cyanide_ax2_oxo_s_3
442
+ cr_5_eq_pyrrole_ax1_water_ax2_oxo_s_2
443
+ fe_4_eq_ammonia_ax1_cyanide_ax2_oxo_s_1
444
+ cr_4_eq_en_ax1_pisc_ax2_oxo_s_3
445
+ mn_4_eq_ammonia_ax1_nme3_ax2_oxo_s_2
446
+ mn_5_eq_phosphine_ax1_pme3_ax2_oxo_s_3
447
+ fe_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_5
448
+ fe_4_eq_en_ax1_pisc_ax2_oxo_s_1
449
+ mn_4_eq_carbonyl_ax1_ammonia_ax2_oxo_s_2
450
+ mn_5_eq_porphyrin_ax1_water_ax2_oxo_s_1
451
+ mn_4_eq_pyrrole_ax1_cyanopyridine_ax2_oxo_s_4
452
+ co_5_eq_misc_ax1_misc_ax2_oxo_s_3
453
+ co_5_eq_ammonia_ax1_pisc_ax2_oxo_s_5
454
+ co_5_eq_cyanide_ax1_water_ax2_oxo_s_3
455
+ mn_5_eq_ome2_ax1_pyridine_ax2_oxo_s_1
456
+ co_4_eq_tbuc_ax1_carbonyl_ax2_oxo_s_2
457
+ fe_4_eq_furan_ax1_nme3_ax2_oxo_s_5
458
+ co_4_eq_acac_ax1_cyanide_ax2_oxo_s_2
459
+ co_5_eq_pme3_ax1_phosphine_ax2_oxo_s_3
460
+ mn_5_eq_en_ax1_cyanide_ax2_oxo_s_3
461
+ fe_4_eq_pisc_ax1_chloride_ax2_oxo_s_3
462
+ mn_5_eq_ammonia_ax1_water_ax2_oxo_s_1
463
+ co_5_eq_water_ax1_cyanopyridine_ax2_oxo_s_1
464
+ co_5_eq_en_ax1_cyanide_ax2_oxo_s_3
465
+ mn_4_eq_water_ax1_ammonia_ax2_oxo_s_4
466
+ mn_5_eq_pyridine_ax1_ammonia_ax2_oxo_s_3
467
+ cr_4_eq_acac_ax1_cyanide_ax2_oxo_s_1
468
+ mn_4_eq_water_ax1_ome2_ax2_oxo_s_2
469
+ cr_4_eq_pyridine_ax1_pyridine_ax2_oxo_s_1
470
+ co_5_eq_ox_ax1_isothiocyanate_ax2_oxo_s_1
471
+ co_5_eq_en_ax1_cyanide_ax2_oxo_s_5
472
+ mn_5_eq_porphyrin_ax1_water_ax2_oxo_s_3
473
+ cr_4_eq_acac_ax1_ammonia_ax2_oxo_s_3
474
+ cr_4_eq_acac_ax1_isothiocyanate_ax2_oxo_s_1
475
+ cr_4_eq_en_ax1_water_ax2_oxo_s_1
476
+ mn_4_eq_pyrrole_ax1_water_ax2_oxo_s_4
477
+ mn_4_eq_pme3_ax1_phosphine_ax2_oxo_s_4
478
+ fe_4_eq_en_ax1_carbonyl_ax2_oxo_s_5
479
+ co_5_eq_cyanide_ax1_cyanide_ax2_oxo_s_5
480
+ fe_5_eq_isothiocyanate_ax1_carbonyl_ax2_oxo_s_4
481
+ fe_4_eq_acac_ax1_cyanide_ax2_oxo_s_1
482
+ fe_5_eq_cyanide_ax1_isothiocyanate_ax2_oxo_s_4
483
+ co_4_eq_en_ax1_water_ax2_oxo_s_4
484
+ co_5_eq_carbonyl_ax1_ammonia_ax2_oxo_s_3
485
+ mn_4_eq_water_ax1_cyanopyridine_ax2_oxo_s_2
486
+ fe_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_3
487
+ mn_4_eq_phosphine_ax1_phosphine_ax2_oxo_s_4
488
+ fe_4_eq_ammonia_ax1_nme3_ax2_oxo_s_3
489
+ fe_4_eq_isothiocyanate_ax1_water_ax2_oxo_s_5
490
+ cr_4_eq_water_ax1_chloride_ax2_oxo_s_3
491
+ co_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_1
492
+ co_5_eq_pisc_ax1_isothiocyanate_ax2_oxo_s_5
493
+ mn_5_eq_pisc_ax1_water_ax2_oxo_s_1
494
+ fe_4_eq_en_ax1_cyanide_ax2_oxo_s_1
495
+ mn_4_eq_acac_ax1_cyanide_ax2_oxo_s_4
496
+ mn_4_eq_en_ax1_carbonyl_ax2_oxo_s_4
497
+ co_4_eq_cyanide_ax1_ammonia_ax2_oxo_s_2
498
+ co_5_eq_carbonyl_ax1_cyanide_ax2_oxo_s_5
499
+ mn_4_eq_bipy_ax1_carbonyl_ax2_oxo_s_4
500
+ fe_5_eq_en_ax1_water_ax2_oxo_s_2
501
+ fe_5_eq_carbonyl_ax1_carbonyl_ax2_oxo_s_4
502
+ cr_4_eq_en_ax1_cyanide_ax2_oxo_s_3
503
+ mn_4_eq_phosphine_ax1_pph3_ax2_oxo_s_2
504
+ fe_4_eq_water_ax1_pisc_ax2_oxo_s_3
505
+ mn_4_eq_isothiocyanate_ax1_pisc_ax2_oxo_s_2
506
+ co_5_eq_phosphine_ax1_phosphine_ax2_oxo_s_3
507
+ co_4_eq_pisc_ax1_chloride_ax2_oxo_s_4
508
+ mn_4_eq_acac_ax1_ammonia_ax2_oxo_s_4
509
+ mn_5_eq_bipyrrole_ax1_acetonitrile_ax2_oxo_s_1
510
+ mn_5_eq_pyridine_ax1_ammonia_ax2_oxo_s_1
511
+ fe_4_eq_ammonia_ax1_ammonia_ax2_oxo_s_1
512
+ mn_4_eq_ammonia_ax1_pisc_ax2_oxo_s_2
513
+ cr_4_eq_carbonyl_ax1_cyanide_ax2_oxo_s_1