CDPL.GRAIL.GRAILXDescriptorCalculator.ElementIndex Class Reference

Inheritance diagram for CDPL.GRAIL.GRAILXDescriptorCalculator.ElementIndex:

Static Public Attributes
int	PI_COUNT = 0
	PI_COUNT.
int	NI_COUNT = 1
	NI_COUNT.
int	AR_COUNT = 2
	AR_COUNT.
int	H_COUNT = 3
	H_COUNT.
int	HBD_COUNT = 4
	HBD_COUNT.
int	HBA_COUNT = 5
	HBA_COUNT.
int	XBD_COUNT = 6
	XBD_COUNT.
int	XBA_COUNT = 7
	XBA_COUNT.
int	HBD_N3_COUNT = 8
	HBD_N3_COUNT.
int	HBD_N2_COUNT = 9
	HBD_N2_COUNT.
int	HBD_Nar_COUNT = 10
	HBD_Nar_COUNT.
int	HBD_Nam_COUNT = 11
	HBD_Nam_COUNT.
int	HBD_Npl3_COUNT = 12
	HBD_Npl3_COUNT.
int	HBD_N4_COUNT = 13
	HBD_N4_COUNT.
int	HBD_O3_COUNT = 14
	HBD_O3_COUNT.
int	HBD_S3_COUNT = 15
	HBD_S3_COUNT.
int	HBA_N3_COUNT = 16
	HBA_N3_COUNT.
int	HBA_N2_COUNT = 17
	HBA_N2_COUNT.
int	HBA_N1_COUNT = 18
	HBA_N1_COUNT.
int	HBA_Nar_COUNT = 19
	HBA_Nar_COUNT.
int	HBA_Npl3_COUNT = 20
	HBA_Npl3_COUNT.
int	HBA_O3_COUNT = 21
	HBA_O3_COUNT.
int	HBA_O2_COUNT = 22
	HBA_O2_COUNT.
int	HBA_Oco2_COUNT = 23
	HBA_Oco2_COUNT.
int	HBA_S3_COUNT = 24
	HBA_S3_COUNT.
int	HBA_S2_COUNT = 25
	HBA_S2_COUNT.
int	HVY_ATOM_COUNT = 26
	HVY_ATOM_COUNT.
int	ROT_BOND_COUNT = 27
	ROT_BOND_COUNT.
int	TOTAL_HYD = 28
	TOTAL_HYD.
int	LOGP = 29
	LOGP.
int	TPSA = 30
	TPSA.
int	ENV_HBA_N_OCC_SUM = 31
	ENV_HBA_N_OCC_SUM.
int	ENV_HBA_N_OCC_MAX = 32
	ENV_HBA_N_OCC_MAX.
int	ENV_HBA_O_OCC_SUM = 33
	ENV_HBA_O_OCC_SUM.
int	ENV_HBA_O_OCC_MAX = 34
	ENV_HBA_O_OCC_MAX.
int	ENV_HBA_S_OCC_SUM = 35
	ENV_HBA_S_OCC_SUM.
int	ENV_HBA_S_OCC_MAX = 36
	ENV_HBA_S_OCC_MAX.
int	ENV_HBD_N_OCC_SUM = 37
	ENV_HBD_N_OCC_SUM.
int	ENV_HBD_N_OCC_MAX = 38
	ENV_HBD_N_OCC_MAX.
int	ENV_HBD_O_OCC_SUM = 39
	ENV_HBD_O_OCC_SUM.
int	ENV_HBD_O_OCC_MAX = 40
	ENV_HBD_O_OCC_MAX.
int	ENV_HBD_S_OCC_SUM = 41
	ENV_HBD_S_OCC_SUM.
int	ENV_HBD_S_OCC_MAX = 42
	ENV_HBD_S_OCC_MAX.
int	PI_AR_SCORE_SUM = 43
	PI_AR_SCORE_SUM.
int	PI_AR_SCORE_MAX = 44
	PI_AR_SCORE_MAX.
int	AR_PI_SCORE_SUM = 45
	AR_PI_SCORE_SUM.
int	AR_PI_SCORE_MAX = 46
	AR_PI_SCORE_MAX.
int	H_H_SCORE_SUM = 47
	H_H_SCORE_SUM.
int	H_H_SCORE_MAX = 48
	H_H_SCORE_MAX.
int	AR_AR_SCORE_SUM = 49
	AR_AR_SCORE_SUM.
int	AR_AR_SCORE_MAX = 50
	AR_AR_SCORE_MAX.
int	HBD_HBA_N_SCORE_SUM = 51
	HBD_HBA_N_SCORE_SUM.
int	HBD_HBA_N_SCORE_MAX = 52
	HBD_HBA_N_SCORE_MAX.
int	HBD_HBA_O_SCORE_SUM = 53
	HBD_HBA_O_SCORE_SUM.
int	HBD_HBA_O_SCORE_MAX = 54
	HBD_HBA_O_SCORE_MAX.
int	HBD_HBA_S_SCORE_SUM = 55
	HBD_HBA_S_SCORE_SUM.
int	HBD_HBA_S_SCORE_MAX = 56
	HBD_HBA_S_SCORE_MAX.
int	HBD_N3_HBA_N_SCORE_SUM = 57
	HBD_N3_HBA_N_SCORE_SUM.
int	HBD_N3_HBA_N_SCORE_MAX = 58
	HBD_N3_HBA_N_SCORE_MAX.
int	HBD_N3_HBA_O_SCORE_SUM = 59
	HBD_N3_HBA_O_SCORE_SUM.
int	HBD_N3_HBA_O_SCORE_MAX = 60
	HBD_N3_HBA_O_SCORE_MAX.
int	HBD_N3_HBA_S_SCORE_SUM = 61
	HBD_N3_HBA_S_SCORE_SUM.
int	HBD_N3_HBA_S_SCORE_MAX = 62
	HBD_N3_HBA_S_SCORE_MAX.
int	HBD_N2_HBA_N_SCORE_SUM = 63
	HBD_N2_HBA_N_SCORE_SUM.
int	HBD_N2_HBA_N_SCORE_MAX = 64
	HBD_N2_HBA_N_SCORE_MAX.
int	HBD_N2_HBA_O_SCORE_SUM = 65
	HBD_N2_HBA_O_SCORE_SUM.
int	HBD_N2_HBA_O_SCORE_MAX = 66
	HBD_N2_HBA_O_SCORE_MAX.
int	HBD_N2_HBA_S_SCORE_SUM = 67
	HBD_N2_HBA_S_SCORE_SUM.
int	HBD_N2_HBA_S_SCORE_MAX = 68
	HBD_N2_HBA_S_SCORE_MAX.
int	HBD_Nar_HBA_N_SCORE_SUM = 69
	HBD_Nar_HBA_N_SCORE_SUM.
int	HBD_Nar_HBA_N_SCORE_MAX = 70
	HBD_Nar_HBA_N_SCORE_MAX.
int	HBD_Nar_HBA_O_SCORE_SUM = 71
	HBD_Nar_HBA_O_SCORE_SUM.
int	HBD_Nar_HBA_O_SCORE_MAX = 72
	HBD_Nar_HBA_O_SCORE_MAX.
int	HBD_Nar_HBA_S_SCORE_SUM = 73
	HBD_Nar_HBA_S_SCORE_SUM.
int	HBD_Nar_HBA_S_SCORE_MAX = 74
	HBD_Nar_HBA_S_SCORE_MAX.
int	HBD_Nam_HBA_N_SCORE_SUM = 75
	HBD_Nam_HBA_N_SCORE_SUM.
int	HBD_Nam_HBA_N_SCORE_MAX = 76
	HBD_Nam_HBA_N_SCORE_MAX.
int	HBD_Nam_HBA_O_SCORE_SUM = 77
	HBD_Nam_HBA_O_SCORE_SUM.
int	HBD_Nam_HBA_O_SCORE_MAX = 78
	HBD_Nam_HBA_O_SCORE_MAX.
int	HBD_Nam_HBA_S_SCORE_SUM = 79
	HBD_Nam_HBA_S_SCORE_SUM.
int	HBD_Nam_HBA_S_SCORE_MAX = 80
	HBD_Nam_HBA_S_SCORE_MAX.
int	HBD_Npl3_HBA_N_SCORE_SUM = 81
	HBD_Npl3_HBA_N_SCORE_SUM.
int	HBD_Npl3_HBA_N_SCORE_MAX = 82
	HBD_Npl3_HBA_N_SCORE_MAX.
int	HBD_Npl3_HBA_O_SCORE_SUM = 83
	HBD_Npl3_HBA_O_SCORE_SUM.
int	HBD_Npl3_HBA_O_SCORE_MAX = 84
	HBD_Npl3_HBA_O_SCORE_MAX.
int	HBD_Npl3_HBA_S_SCORE_SUM = 85
	HBD_Npl3_HBA_S_SCORE_SUM.
int	HBD_Npl3_HBA_S_SCORE_MAX = 86
	HBD_Npl3_HBA_S_SCORE_MAX.
int	HBD_N4_HBA_N_SCORE_SUM = 87
	HBD_N4_HBA_N_SCORE_SUM.
int	HBD_N4_HBA_N_SCORE_MAX = 88
	HBD_N4_HBA_N_SCORE_MAX.
int	HBD_N4_HBA_O_SCORE_SUM = 89
	HBD_N4_HBA_O_SCORE_SUM.
int	HBD_N4_HBA_O_SCORE_MAX = 90
	HBD_N4_HBA_O_SCORE_MAX.
int	HBD_N4_HBA_S_SCORE_SUM = 91
	HBD_N4_HBA_S_SCORE_SUM.
int	HBD_N4_HBA_S_SCORE_MAX = 92
	HBD_N4_HBA_S_SCORE_MAX.
int	HBD_O3_HBA_N_SCORE_SUM = 93
	HBD_O3_HBA_N_SCORE_SUM.
int	HBD_O3_HBA_N_SCORE_MAX = 94
	HBD_O3_HBA_N_SCORE_MAX.
int	HBD_O3_HBA_O_SCORE_SUM = 95
	HBD_O3_HBA_O_SCORE_SUM.
int	HBD_O3_HBA_O_SCORE_MAX = 96
	HBD_O3_HBA_O_SCORE_MAX.
int	HBD_O3_HBA_S_SCORE_SUM = 97
	HBD_O3_HBA_S_SCORE_SUM.
int	HBD_O3_HBA_S_SCORE_MAX = 98
	HBD_O3_HBA_S_SCORE_MAX.
int	HBD_S3_HBA_N_SCORE_SUM = 99
	HBD_S3_HBA_N_SCORE_SUM.
int	HBD_S3_HBA_N_SCORE_MAX = 100
	HBD_S3_HBA_N_SCORE_MAX.
int	HBD_S3_HBA_O_SCORE_SUM = 101
	HBD_S3_HBA_O_SCORE_SUM.
int	HBD_S3_HBA_O_SCORE_MAX = 102
	HBD_S3_HBA_O_SCORE_MAX.
int	HBD_S3_HBA_S_SCORE_SUM = 103
	HBD_S3_HBA_S_SCORE_SUM.
int	HBD_S3_HBA_S_SCORE_MAX = 104
	HBD_S3_HBA_S_SCORE_MAX.
int	HBA_HBD_N_SCORE_SUM = 105
	HBA_HBD_N_SCORE_SUM.
int	HBA_HBD_N_SCORE_MAX = 106
	HBA_HBD_N_SCORE_MAX.
int	HBA_HBD_O_SCORE_SUM = 107
	HBA_HBD_O_SCORE_SUM.
int	HBA_HBD_O_SCORE_MAX = 108
	HBA_HBD_O_SCORE_MAX.
int	HBA_HBD_S_SCORE_SUM = 109
	HBA_HBD_S_SCORE_SUM.
int	HBA_HBD_S_SCORE_MAX = 110
	HBA_HBD_S_SCORE_MAX.
int	HBA_N3_HBD_N_SCORE_SUM = 111
	HBA_N3_HBD_N_SCORE_SUM.
int	HBA_N3_HBD_N_SCORE_MAX = 112
	HBA_N3_HBD_N_SCORE_MAX.
int	HBA_N3_HBD_O_SCORE_SUM = 113
	HBA_N3_HBD_O_SCORE_SUM.
int	HBA_N3_HBD_O_SCORE_MAX = 114
	HBA_N3_HBD_O_SCORE_MAX.
int	HBA_N3_HBD_S_SCORE_SUM = 115
	HBA_N3_HBD_S_SCORE_SUM.
int	HBA_N3_HBD_S_SCORE_MAX = 116
	HBA_N3_HBD_S_SCORE_MAX.
int	HBA_N2_HBD_N_SCORE_SUM = 117
	HBA_N2_HBD_N_SCORE_SUM.
int	HBA_N2_HBD_N_SCORE_MAX = 118
	HBA_N2_HBD_N_SCORE_MAX.
int	HBA_N2_HBD_O_SCORE_SUM = 119
	HBA_N2_HBD_O_SCORE_SUM.
int	HBA_N2_HBD_O_SCORE_MAX = 120
	HBA_N2_HBD_O_SCORE_MAX.
int	HBA_N2_HBD_S_SCORE_SUM = 121
	HBA_N2_HBD_S_SCORE_SUM.
int	HBA_N2_HBD_S_SCORE_MAX = 122
	HBA_N2_HBD_S_SCORE_MAX.
int	HBA_N1_HBD_N_SCORE_SUM = 123
	HBA_N1_HBD_N_SCORE_SUM.
int	HBA_N1_HBD_N_SCORE_MAX = 124
	HBA_N1_HBD_N_SCORE_MAX.
int	HBA_N1_HBD_O_SCORE_SUM = 125
	HBA_N1_HBD_O_SCORE_SUM.
int	HBA_N1_HBD_O_SCORE_MAX = 126
	HBA_N1_HBD_O_SCORE_MAX.
int	HBA_N1_HBD_S_SCORE_SUM = 127
	HBA_N1_HBD_S_SCORE_SUM.
int	HBA_N1_HBD_S_SCORE_MAX = 128
	HBA_N1_HBD_S_SCORE_MAX.
int	HBA_Nar_HBD_N_SCORE_SUM = 129
	HBA_Nar_HBD_N_SCORE_SUM.
int	HBA_Nar_HBD_N_SCORE_MAX = 130
	HBA_Nar_HBD_N_SCORE_MAX.
int	HBA_Nar_HBD_O_SCORE_SUM = 131
	HBA_Nar_HBD_O_SCORE_SUM.
int	HBA_Nar_HBD_O_SCORE_MAX = 132
	HBA_Nar_HBD_O_SCORE_MAX.
int	HBA_Nar_HBD_S_SCORE_SUM = 133
	HBA_Nar_HBD_S_SCORE_SUM.
int	HBA_Nar_HBD_S_SCORE_MAX = 134
	HBA_Nar_HBD_S_SCORE_MAX.
int	HBA_Npl3_HBD_N_SCORE_SUM = 135
	HBA_Npl3_HBD_N_SCORE_SUM.
int	HBA_Npl3_HBD_N_SCORE_MAX = 136
	HBA_Npl3_HBD_N_SCORE_MAX.
int	HBA_Npl3_HBD_O_SCORE_SUM = 137
	HBA_Npl3_HBD_O_SCORE_SUM.
int	HBA_Npl3_HBD_O_SCORE_MAX = 138
	HBA_Npl3_HBD_O_SCORE_MAX.
int	HBA_Npl3_HBD_S_SCORE_SUM = 139
	HBA_Npl3_HBD_S_SCORE_SUM.
int	HBA_Npl3_HBD_S_SCORE_MAX = 140
	HBA_Npl3_HBD_S_SCORE_MAX.
int	HBA_O3_HBD_N_SCORE_SUM = 141
	HBA_O3_HBD_N_SCORE_SUM.
int	HBA_O3_HBD_N_SCORE_MAX = 142
	HBA_O3_HBD_N_SCORE_MAX.
int	HBA_O3_HBD_O_SCORE_SUM = 143
	HBA_O3_HBD_O_SCORE_SUM.
int	HBA_O3_HBD_O_SCORE_MAX = 144
	HBA_O3_HBD_O_SCORE_MAX.
int	HBA_O3_HBD_S_SCORE_SUM = 145
	HBA_O3_HBD_S_SCORE_SUM.
int	HBA_O3_HBD_S_SCORE_MAX = 146
	HBA_O3_HBD_S_SCORE_MAX.
int	HBA_O2_HBD_N_SCORE_SUM = 147
	HBA_O2_HBD_N_SCORE_SUM.
int	HBA_O2_HBD_N_SCORE_MAX = 148
	HBA_O2_HBD_N_SCORE_MAX.
int	HBA_O2_HBD_O_SCORE_SUM = 149
	HBA_O2_HBD_O_SCORE_SUM.
int	HBA_O2_HBD_O_SCORE_MAX = 150
	HBA_O2_HBD_O_SCORE_MAX.
int	HBA_O2_HBD_S_SCORE_SUM = 151
	HBA_O2_HBD_S_SCORE_SUM.
int	HBA_O2_HBD_S_SCORE_MAX = 152
	HBA_O2_HBD_S_SCORE_MAX.
int	HBA_Oco2_HBD_N_SCORE_SUM = 153
	HBA_Oco2_HBD_N_SCORE_SUM.
int	HBA_Oco2_HBD_N_SCORE_MAX = 154
	HBA_Oco2_HBD_N_SCORE_MAX.
int	HBA_Oco2_HBD_O_SCORE_SUM = 155
	HBA_Oco2_HBD_O_SCORE_SUM.
int	HBA_Oco2_HBD_O_SCORE_MAX = 156
	HBA_Oco2_HBD_O_SCORE_MAX.
int	HBA_Oco2_HBD_S_SCORE_SUM = 157
	HBA_Oco2_HBD_S_SCORE_SUM.
int	HBA_Oco2_HBD_S_SCORE_MAX = 158
	HBA_Oco2_HBD_S_SCORE_MAX.
int	HBA_S3_HBD_N_SCORE_SUM = 159
	HBA_S3_HBD_N_SCORE_SUM.
int	HBA_S3_HBD_N_SCORE_MAX = 160
	HBA_S3_HBD_N_SCORE_MAX.
int	HBA_S3_HBD_O_SCORE_SUM = 161
	HBA_S3_HBD_O_SCORE_SUM.
int	HBA_S3_HBD_O_SCORE_MAX = 162
	HBA_S3_HBD_O_SCORE_MAX.
int	HBA_S3_HBD_S_SCORE_SUM = 163
	HBA_S3_HBD_S_SCORE_SUM.
int	HBA_S3_HBD_S_SCORE_MAX = 164
	HBA_S3_HBD_S_SCORE_MAX.
int	HBA_S2_HBD_N_SCORE_SUM = 165
	HBA_S2_HBD_N_SCORE_SUM.
int	HBA_S2_HBD_N_SCORE_MAX = 166
	HBA_S2_HBD_N_SCORE_MAX.
int	HBA_S2_HBD_O_SCORE_SUM = 167
	HBA_S2_HBD_O_SCORE_SUM.
int	HBA_S2_HBD_O_SCORE_MAX = 168
	HBA_S2_HBD_O_SCORE_MAX.
int	HBA_S2_HBD_S_SCORE_SUM = 169
	HBA_S2_HBD_S_SCORE_SUM.
int	HBA_S2_HBD_S_SCORE_MAX = 170
	HBA_S2_HBD_S_SCORE_MAX.
int	XBD_XBA_SCORE_SUM = 171
	XBD_XBA_SCORE_SUM.
int	XBD_XBA_SCORE_MAX = 172
	XBD_XBA_SCORE_MAX.
int	ES_ENERGY = 173
	ES_ENERGY.
int	ES_ENERGY_SQRD_DIST = 174
	ES_ENERGY_SQRD_DIST.
int	VDW_ENERGY_ATT = 175
	VDW_ENERGY_ATT.
int	VDW_ENERGY_REP = 176
	VDW_ENERGY_REP.