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202 lines
1.6 KiB
Plaintext
202 lines
1.6 KiB
Plaintext
(irdkit.ML.Descriptors.MoleculeDescriptors
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MolecularDescriptorCalculator
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p1
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(dp2
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S'simpleList'
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p3
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(lp4
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S'HallKierAlpha'
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p5
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aS'Kappa1'
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p6
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aS'Kappa2'
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p7
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aS'Kappa3'
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p8
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aS'LabuteASA'
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p9
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aS'PEOE_VSA1'
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p10
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aS'PEOE_VSA10'
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p11
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aS'PEOE_VSA11'
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p12
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aS'PEOE_VSA12'
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p13
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aS'PEOE_VSA13'
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p14
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aS'PEOE_VSA14'
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p15
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aS'PEOE_VSA2'
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p16
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aS'PEOE_VSA3'
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p17
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aS'PEOE_VSA4'
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p18
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aS'PEOE_VSA5'
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p19
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aS'PEOE_VSA6'
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p20
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aS'PEOE_VSA7'
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p21
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aS'PEOE_VSA8'
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p22
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aS'PEOE_VSA9'
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p23
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aS'SMR_VSA1'
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p24
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aS'SMR_VSA10'
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p25
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aS'SMR_VSA2'
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p26
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aS'SMR_VSA3'
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p27
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aS'SMR_VSA4'
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p28
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aS'SMR_VSA5'
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p29
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aS'SMR_VSA6'
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p30
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aS'SMR_VSA7'
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p31
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aS'SMR_VSA8'
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p32
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aS'SMR_VSA9'
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p33
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aS'SlogP_VSA1'
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p34
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aS'SlogP_VSA10'
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p35
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aS'SlogP_VSA11'
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p36
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aS'SlogP_VSA12'
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p37
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aS'SlogP_VSA2'
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p38
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aS'SlogP_VSA3'
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p39
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aS'SlogP_VSA4'
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p40
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aS'SlogP_VSA5'
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p41
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aS'SlogP_VSA6'
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p42
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aS'SlogP_VSA7'
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p43
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aS'SlogP_VSA8'
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p44
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aS'SlogP_VSA9'
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p45
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aS'TPSA'
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p46
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aS'EState_VSA1'
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p47
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aS'EState_VSA10'
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p48
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aS'EState_VSA11'
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p49
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aS'EState_VSA2'
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p50
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aS'EState_VSA3'
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p51
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aS'EState_VSA4'
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p52
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aS'EState_VSA5'
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p53
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aS'EState_VSA6'
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p54
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aS'EState_VSA7'
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p55
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aS'EState_VSA8'
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p56
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aS'EState_VSA9'
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p57
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aS'HeavyAtomCount'
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p58
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aS'NHOHCount'
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p59
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aS'NOCount'
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p60
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aS'NumHAcceptors'
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p61
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aS'NumHDonors'
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p62
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aS'NumHeteroatoms'
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p63
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aS'NumRotatableBonds'
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p64
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aS'MolWt'
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p65
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aS'MolLogP'
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p66
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aS'MolMR'
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p67
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asS'descriptorNames'
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p68
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(lp69
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g5
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ag6
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ag7
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ag8
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ag9
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ag10
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ag11
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ag12
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ag13
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ag14
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ag15
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ag16
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ag17
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ag18
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ag19
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ag20
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ag21
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ag22
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ag23
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ag24
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ag25
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ag26
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ag27
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ag28
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ag29
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ag30
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ag31
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ag32
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ag33
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ag34
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ag35
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ag36
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ag37
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ag38
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ag39
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ag40
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ag41
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ag42
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ag43
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ag44
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ag45
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ag46
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ag47
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ag48
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ag49
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ag50
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ag51
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ag52
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ag53
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ag54
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ag55
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ag56
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ag57
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ag58
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ag59
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ag60
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ag61
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ag62
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ag63
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ag64
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ag65
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ag66
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ag67
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asS'compoundList'
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p70
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Nsb. |