Package qsardes.descriptor.qsarwb
Class QsarWBElectrTopolStateIndex
java.lang.Object
qsardes.descriptor.DescriptorElectrTopolStateIndex
qsardes.descriptor.qsarwb.QsarWBElectrTopolStateIndex
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Descriptor
Electrotopological state index descriptors (QSAR-WB Descriptors).
Calculates electrotopological state index descriptors.
Returns
sumI - Sum of the intrinsic states.
meanI - Mean intrinsic states.
hmax - Maximum H E-State.
gmax - Maximum E-State.
hmin - Minimum H E-State.
gmin - Minimum E-State.
LipoaffinityIndex - Lipoaffinity index.
MAXDN - Molecule maximum negative intrinsic state difference related to the nucleophilicity of the molecule.
MAXDP - Molecule maximum positive intrinsic state difference related to the electrophilicity of the molecule.
MAXDN2 - Molecule maximum negative intrinsic state difference related to the nucleophilicity of the molecule.
MAXDP2 - Molecule maximum positive intrinsic state difference related to the electrophilicity of the molecule.
DELS - Molecule sum of all atoms intrinsic state (Molconn-Z definition) differences.
DELS2 - Molecule sum of all atoms intrinsic state (Kier-Hall definition) differences.
#sLi, #ssBe, #ssssBem, #ssBH, #sssB, #ssssBm, #sCH3, #dCH2, #ssCH2, #tCH, #dsCH, #aaCH, #sssCH, #ddC, #tsC, #dssC, #aasC, #aaaC, #ssssC, #sNH3p, #sNH2, #ssNH2p, #dNH, #ssNH, #aaNH, #tN, #sssNHp, #dsN, #aaN, #sssN, #ddsN, #aasN, #ssssNp, #sOH, #dO, #ssO, #aaO, #sF, #sSiH3, #ssSiH2, #sssSiH, #ssssSi, #sPH2, #ssPH, #sssP, #dsssP, #sssssP, #sSH, #dS, #ssS, #aaS, #dssS, #ddssS, #sCl, #sGeH3, #ssGeH2, #sssGeH, #ssssGe, #sAsH2, #ssAsH, #sssAs, #dsssAs, #sssssAs, #sSeH, #dSe, #ssSe, #aaSe, #dssSe, #ddssSe, #sBr, #sSnH3, #ssSnH2, #sssSnH, #ssssSn, #sI, #sPbH3, #ssPbH2, #sssPbH, #ssssPb, #sBH2, #aOm, #sOm, #ddsP, #ssssssS, #Sm, #ddsAs, #ssssssSe, #HBd, #wHBd, #HBa, #wHBa, #HBint2, #HBint3, #HBint4, #HBint5, #HBint6, #HBint7, #HBint8, #HBint9, #HBint10, #HCHnX, #HCsats, #HCsatu, #HAvin, #Hother, #Hmisc, #HsOH, #HdNH, #HsSH, #HsNH2, #HssNH, #HaaNH, #HsNpH3, #HssNpH2, #HsssNpH, #HtCH, #HdCH2, #HdsCH, #HaaCH
Where # is n = count, S = sum, min = minimum, max = maximum.
Calculates electrotopological state index descriptors.
Returns
sumI - Sum of the intrinsic states.
meanI - Mean intrinsic states.
hmax - Maximum H E-State.
gmax - Maximum E-State.
hmin - Minimum H E-State.
gmin - Minimum E-State.
LipoaffinityIndex - Lipoaffinity index.
MAXDN - Molecule maximum negative intrinsic state difference related to the nucleophilicity of the molecule.
MAXDP - Molecule maximum positive intrinsic state difference related to the electrophilicity of the molecule.
MAXDN2 - Molecule maximum negative intrinsic state difference related to the nucleophilicity of the molecule.
MAXDP2 - Molecule maximum positive intrinsic state difference related to the electrophilicity of the molecule.
DELS - Molecule sum of all atoms intrinsic state (Molconn-Z definition) differences.
DELS2 - Molecule sum of all atoms intrinsic state (Kier-Hall definition) differences.
#sLi, #ssBe, #ssssBem, #ssBH, #sssB, #ssssBm, #sCH3, #dCH2, #ssCH2, #tCH, #dsCH, #aaCH, #sssCH, #ddC, #tsC, #dssC, #aasC, #aaaC, #ssssC, #sNH3p, #sNH2, #ssNH2p, #dNH, #ssNH, #aaNH, #tN, #sssNHp, #dsN, #aaN, #sssN, #ddsN, #aasN, #ssssNp, #sOH, #dO, #ssO, #aaO, #sF, #sSiH3, #ssSiH2, #sssSiH, #ssssSi, #sPH2, #ssPH, #sssP, #dsssP, #sssssP, #sSH, #dS, #ssS, #aaS, #dssS, #ddssS, #sCl, #sGeH3, #ssGeH2, #sssGeH, #ssssGe, #sAsH2, #ssAsH, #sssAs, #dsssAs, #sssssAs, #sSeH, #dSe, #ssSe, #aaSe, #dssSe, #ddssSe, #sBr, #sSnH3, #ssSnH2, #sssSnH, #ssssSn, #sI, #sPbH3, #ssPbH2, #sssPbH, #ssssPb, #sBH2, #aOm, #sOm, #ddsP, #ssssssS, #Sm, #ddsAs, #ssssssSe, #HBd, #wHBd, #HBa, #wHBa, #HBint2, #HBint3, #HBint4, #HBint5, #HBint6, #HBint7, #HBint8, #HBint9, #HBint10, #HCHnX, #HCsats, #HCsatu, #HAvin, #Hother, #Hmisc, #HsOH, #HdNH, #HsSH, #HsNH2, #HssNH, #HaaNH, #HsNpH3, #HssNpH2, #HsssNpH, #HtCH, #HdCH2, #HdsCH, #HaaCH
Where # is n = count, S = sum, min = minimum, max = maximum.
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionprotected Molecule.IntrStateget_intrinsic_state(Molecule mol, org.openscience.cdk.interfaces.IAtom atom) protected doubleget_max()protected doubleget_max_estate(double gmax, double estate, boolean is_first_value) protected doubleget_min()protected doubleget_min_estate(double gmin, double estate, boolean is_first_value) Methods inherited from class qsardes.descriptor.DescriptorElectrTopolStateIndex
get_all_misc_name_list, get_chem_estate_values_map, get_descriptor_names, get_descriptor_type, get_descriptor_values, get_max_out_map, get_min_out_map, get_original_kier_name, toString
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Constructor Details
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QsarWBElectrTopolStateIndex
public QsarWBElectrTopolStateIndex()
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Method Details
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get_min
protected double get_min()- Specified by:
get_minin classDescriptorElectrTopolStateIndex
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get_max
protected double get_max()- Specified by:
get_maxin classDescriptorElectrTopolStateIndex
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get_min_estate
protected double get_min_estate(double gmin, double estate, boolean is_first_value) - Specified by:
get_min_estatein classDescriptorElectrTopolStateIndex
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get_max_estate
protected double get_max_estate(double gmax, double estate, boolean is_first_value) - Specified by:
get_max_estatein classDescriptorElectrTopolStateIndex
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create_descr_min_map
- Specified by:
create_descr_min_mapin classDescriptorElectrTopolStateIndex
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create_descr_max_map
- Specified by:
create_descr_max_mapin classDescriptorElectrTopolStateIndex
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get_intrinsic_state
protected Molecule.IntrState get_intrinsic_state(Molecule mol, org.openscience.cdk.interfaces.IAtom atom) - Specified by:
get_intrinsic_statein classDescriptorElectrTopolStateIndex
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