Package qsardes.descriptor.qsarwb

Class QsarWBExtendedTopochemIndex

java.lang.Object
qsardes.descriptor.DescriptorExtendedTopochemIndex
qsardes.descriptor.qsarwb.QsarWBExtendedTopochemIndex
All Implemented Interfaces:
Descriptor
public final class QsarWBExtendedTopochemIndex extends DescriptorExtendedTopochemIndex
Extended topochemical index descriptors (QSAR-WB Descriptors).

Calculates extended topochemical index descriptors.

Returns

ETA_Alpha - Sum of alpha values of molecule non-hydrogen vertices.
ETA_AlphaP - Sum of alpha values of molecule non-hydrogen vertices relative to molecular size.
ETA_dAlpha_A - A measure of count of non-hydrogen heteroatoms.
ETA_dAlpha_B - A measure of count of hydrogen bond acceptor atoms and/or polar surface area.
ETA_Epsilon_1, ETA_Epsilon_2, ETA_Epsilon_3, ETA_Epsilon_4, ETA_Epsilon_5 - A measure of electronegative atom count.
ETA_dEpsilon_A - A measure of contribution of unsaturation and electronegative atom count.
ETA_dEpsilon_B - A measure of contribution of unsaturation.
ETA_dEpsilon_C - A measure of contribution of electronegativity.
ETA_dEpsilon_D - A measure of contribution of hydrogen bond donor atoms.
ETA_Psi_1 - A measure of hydrogen bonding propensity of the molecules and/or polar surface area.
ETA_dPsi_A, ETA_dPsi_B - A measure of hydrogen bonding propensity of the molecules.
ETA_Shape_P, ETA_Shape_Y, ETA_Shape_X - Shape index P/Y/X.
ETA_Beta - A measure of electronic features of the molecule.
ETA_BetaP - A measure of electronic features of the molecule relative to molecular size.
ETA_Beta_s - A measure of electronegative atom count of the molecule.
ETA_BetaP_s - A measure of electronegative atom count of the molecule relative to molecular size.
ETA_Beta_ns - A measure of electron-richness of the molecule.
ETA_BetaP_ns - A measure of electron-richness of the molecule relative to molecular size.
ETA_dBeta - A measure of relative unsaturation content.
ETA_dBetaP - A measure of relative unsaturation content relative to molecular size.
ETA_Beta_ns_d - A measure of lone electrons entering into resonance.
ETA_BetaP_ns_d - A measure of lone electrons entering into resonance relative to molecular size.
ETA_Eta - Composite index Eta.
ETA_EtaP - Composite index Eta relative to molecular size.
ETA_Eta_R - Composite index Eta for reference alkane.
ETA_Eta_F - Functionality index EtaF.
ETA_EtaP_F - Functionality index EtaF relative to molecular size.
ETA_Eta_L - Local index Eta_local.
ETA_EtaP_L - Local index Eta_local relative to molecular size.
ETA_Eta_R_L - Local index Eta_local for reference alkane.
ETA_Eta_F_L - Local functionality contribution EtaF_local.
ETA_EtaP_F_L - Local functionality contribution EtaF_local relative to molecular size.
ETA_Eta_B - Branching index EtaB.
ETA_EtaP_B - Branching index EtaB relative to molecular size.
ETA_Eta_B_RC - Branching index EtaB with ring correction.
ETA_EtaP_B_RC - Branching index EtaB, with ring correction, relative to molecular size.