Files
rdkit/Python/ML/Cluster/test_data/struct2.dat.pkl
Greg Landrum 75a79b6327 initial import
2006-05-06 22:20:08 +00:00

1520 lines
16 KiB
Plaintext
Executable File

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S'AgCe'
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aa(lp3
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S'BaO'
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S'BHf'
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aF82
aF94
aF0.36500006914100003
aF0.49499994516399998
aF107
aF8
aF1.7999999523200001
aI1
aa(lp99
S'PoSr'
aF0.189999997616
aF15
aF91
aF0.63500005006799998
aF0.65500003099399995
aF258
aF14
aF1.05263159216
aI1
aa(lp100
S'PrSe'
aF0.24500000476799999
aF31
aF93
aF0.71999996900600005
aF1.5975000262300001
aF359
aF11
aF1.60869570626
aI1
aa(lp101
S'PTm'
aF0.25
aF21
aF90
aF0.55999994277999998
aF1.17999994755
aF753
aF10
aF1.75
aI1
aa(lp102
S'PY'
aF0.280000030994
aF25
aF90
aF0.454999983311
aF0.85000002384200002
aF728
aF2
aF1.7999999523200001
aI1
aa(lp103
S'SbSc'
aF0.020000040531200001
aF19
aF88
aF0.32000005245199997
aF0.49250000715300002
aF454.5
aF12
aF1.1034482560200001
aI1
aa(lp104
S'SbU'
aF0.0099999904632600001
aF45
aF88
aF0.22000002861000001
aF1.4774999022499999
aF249.5
aF9
aF1.2068965120299999
aI1
aa(lp105
S'SbY'
aF0.110000014305
aF25
aF88
aF0.36500006914100003
aF0.58750003576300003
aF434.5
aF12
aF1.24137923664
aI1
aa(lp106
S'SbYb'
aF0.150000035763
aF17
aF88
aF0.52000004053100002
aF0.91249996423699997
aF96.5
aF13
aF1.2137930569599999
aI1
aa(lp107
S'SeSn'
aF0.125
aF83
aF93
aF0.329999983311
aF0.297500014305
aF7.5
aF2
aF1.26086963282
aI1
aa(lp108
S'SeTh'
aF0.24500000476799999
aF47
aF93
aF0.62000000476799999
aF1.8475000262300001
aF741.5
aF12
aF1.56521738229
aI1
aa(lp109
S'SeU'
aF0.12999999523200001
aF45
aF93
aF0.41999995708499999
aF1.7174999117900001
aF456.5
aF10
aF1.52173916198
aI1
aa(lp110
S'SrTe'
aF0.27499997615799998
aF15
aF92
aF0.62500005960500005
aF0.77000004053100002
aF160
aF14
aF1.4285714529
aI1
aa(lp111
S'SSc'
aF0.210000038147
aF19
aF94
aF0.57500004768400004
aF0.82499998807899999
aF713.5
aF3
aF1.6000000238400001
aI1
aa(lp112
S'SSm'
aF0.30000001192100001
aF28
aF94
aF0.72500002384200002
aF1.5199999213199999
aF478.5
aF2
aF1.8500000238400001
aI1
aa(lp113
S'SSr'
aF0.44499999284699998
aF15
aF94
aF0.76000005006799998
aF1.0550000071500001
aF328.5
aF4
aF2
aI1
aa(lp114
S'SYb'
aF0.34000003337899998
aF17
aF94
aF0.77500003576300003
aF1.24499994516
aF355.5
aF4
aF1.7599999904600001
aI1
aa(lp115
S'TbTe'
aF0.115000009537
aF26
aF92
aF0.59000003337899998
aF1.11000007391
aF455
aF5
aF1.25000002129
aI1
aa(lp116
S'TeTm'
aF0.099999964237200006
aF21
aF92
aF0.59000003337899998
aF0.96499997377400004
aF550
aF1
aF1.25000002129
aI1
aa(lp117
S'TeYb'
aF0.170000016689
aF17
aF92
aF0.64000004529999999
aF0.95999997854200003
aF187
aF14
aF1.2571428717399999
aI1
aa(lp118
S'BPt'
aF0.239999979734
aF68
aF85
aF0.00499999523163
aF0.95250001549700003
aF130
aF7
aF1.5882352776199999
aI2
aa(lp119
S'CoSe'
aF0
aF64
aF93
aF0.40999996662100002
aF0.36750000715300002
aF636.5
aF7
aF1.17391308855
aI2
aa(lp120
S'HfPo'
aF0.044999957084699997
aF50
aF91
aF0.33500003814700002
aF0.50500005483599997
aF873
aF12
aF1.2258064739400001
aI2
aa(lp121
S'MnSb'
aF0.115000009537
aF60
aF88
aF0.050000071525600001
aF0.227500021458
aF309.5
aF8
aF1.03571433741
aI2
aa(lp122
S'NbS'
aF0.16000002622599999
aF53
aF94
aF0.31000006198899999
aF0.829999983311
aF1153.5
aF1
aF1.42999994755
aI2
aa(lp123
S'NiPb'
aF0.16000002622599999
aF67
aF82
aF0.079999983310700004
aF0.045000076293900002
aF561.5
aF4
aF1.3333332744599999
aI2
aa(lp124
S'PoTi'
aF0.104999959469
aF51
aF91
aF0.27000004053100002
aF0.33999997377399999
aF708
aF12
aF1.35714286322
aI2
aa(lp125
S'SeV'
aF0.0300000309944
aF54
aF93
aF0.15999996662099999
aF0.57250005006799998
aF841.5
aF11
aF1.17391308855
aI2
aa(lp126
S'SV'
aF0.100000023842
aF54
aF94
aF0.21500003337900001
aF0.66500002145799997
aF893.5
aF1
aF1.3500000238400001
aI2
aa(lp127
S'TeV'
aF0.069999992847399994
aF54
aF92
aF0.080000042915299996
aF0.38000005483600002
aF725
aF11
aF1.0370370010600001
aI2
aa(lp128
S'TeZr'
aF0.045000016689300003
aF49
aF92
aF0.34000003337899998
aF0.57750004529999999
aF700
aF12
aF1.0370370010600001
aI2
aa(lp129
S'AlAs'
aF0.0100000500679
aF80
aF89
aF0.314999997616
aF0.12999999523200001
aF78.5
aF12
aF1.86956533908
aI3
aa(lp130
S'CdSe'
aF0.125
aF75
aF93
aF0.56999999284699998
aF0.46499997377399999
aF52
aF4
aF1.34782607344
aI3
aa(lp131
S'InSb'
aF0.020000040531200001
aF79
aF88
aF0.25500005483600002
aF0.142499983311
aF237.5
aF2
aF1.0689654492
aI3
aa(lp132
S'MnS'
aF0.074999988079099994
aF60
aF94
aF0.30500006675699998
aF0.56000000238400005
aF568.5
aF1
aF1.3999999761599999
aI3
aa(lp133
S'NiZn'
aF0.050000011920899999
aF67
aF76
aF0.18000000715299999
aF0.150000035763
aF515.5
aF2
aF1
aI3
aa(lp134
S'AlN'
aF0.21499997377400001
aF80
aF100
aF0.60499995946899998
aF0.56749996542900005
aF435
aF2
aF3.30769257574
aI4
aa(lp135
S'CdTe'
aF0.024999976158099999
aF75
aF92
aF0.49000006914100003
aF0.27249997854199998
aF64.5
aF4
aF1.10714284194
aI4
aa(lp136
S'GaN'
aF0.25499999523200001
aF81
aF100
aF0.57499992847400005
aF0.57750001549700003
aF120
aF8
aF2
aI4
aa(lp137
S'InN'
aF0.34500002861000001
aF79
aF100
aF0.60999995470000001
aF0.75499996542900005
aF183
aF8
aF2.3846153987199998
aI4
aa(lp138
S'InSb'
aF0.020000040531200001
aF79
aF88
aF0.25500005483600002
aF0.142499983311
aF237.5
aF2
aF1.0689654492
aI4
aa(lp139
S'SeZn'
aF0.045000016689300003
aF76
aF93
aF0.56999999284699998
aF0.297500014305
aF101
aF4
aF1.17391308855
aI4
aa.