path: root/java/joelib2/data/plain/knownResults.txt

VENDOR:          http://joelib.sf.net
RELEASE_VERSION: $Revision: 1.5 $
RELEASE_DATE:    $Date: 2006/02/22 02:18:22 $

#########################################################################
# Here are the results stored which are known in JOELib.
#
# With the joelib2.feature.ResultFactory you can have a look at known
# results and the class which can parse this result type.
#
#########################################################################
# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,      
#                           U.S.A., 1999,2000,2001                      
# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of  
#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,        
#                           2003,2004,2005                              
#                                                                       
# This program is free software; you can redistribute it and/or modify  
# it under the terms of the GNU General Public License as published by  
# the Free Software Foundation version 2 of the License.                
#                                                                       
# This program is distributed in the hope that it will be useful,       
# but WITHOUT ANY WARRANTY; without even the implied warranty of        
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the         
# GNU General Public License for more details.                          
########################################################################

#################################################################################
$JOELIB_RESULT$ joelib2.feature.result.AtomDynamicResult
A_AROMATIC
A_CHARGECENTER
A_ENLP
A_ENPI
A_ENSIG
A_FORMCHARGE
A_FREEEL
A_HASH
A_HGROUP
A_ISMETAL
A_IUPAC_GROUP
A_LPSTAB
A_NEIGHBOR
A_NEL
A_NONHNEIGHBOR
A_PERIPH
A_PICENTER
A_PISYS
A_POLARIZABILITY
A_QPI
A_QSIG
A_QTOT
A_RADICCENTER
A_RINGSIZE
#################################################################################
#$JOELIB_RESULT$ joelib2.feature.result.BondDynamicResult
#
# now me must use the ASYM_BOND_PROPERTY_INDEX property
# to access this descriptor data correctly
# It's necessary to define a
# joelib2.feature.result.AsymBondDynamicResult class !!!
# the BondDynamicResult is DEPRECATED !!!
#
#B_BDE
#B_BOORD
#B_DENPI
#B_DENSIG
#B_DQPI
#B_DQSIG
#B_DQTOT
#B_NDELOC
#B_NSTAB
#B_PDELOC
#B_POLARIZABILITY
#B_PSTAB
#B_RINGSIZE
#B_SDELOC
#B_SQIT
#B_STABRS
#B_TBDE
#################################################################################
## When normalizing the data, the integers will be stored as double values AND
## can be also loaded as double values !!!
##
$JOELIB_RESULT$ joelib2.feature.result.IntResult
##
$REGEXP$ SMARTS_c_.*
Entry_Number
TRUE_CLASS
#activity_class
#
# PETRA descriptors
#
E_CHARGE
E_DELTAHF
E_HASH
E_POLARIZABILITY
E_RADICAL
E_STABIL
E_STRAIN
M_CHARGE
M_DELTAHF
M_HASH
M_HGROUP
M_NAME
M_POLARIZABILITY
M_RADICAL
M_STABIL
M_STRAIN
#
# Molconn Z 350
#
id
nvx
nrings
ncirc
nelem
#aname
$REGEXP$ nas\p{Upper}\p{Lower}*
$REGEXP$ nd\d
$REGEXP$ ne\d+
tg
tg3
tm
tm3
$REGEXP$ n\dpe\d+
$REGEXP$ ec\d+
$REGEXP$ NHBint\d+
$REGEXP$ count\d
#
# MOE descriptors
#
a_acc
a_acid
a_base
a_don
a_hyd
a_aro
a_count
a_nH
a_heavy
a_nB
a_nBr
a_nC
a_nCl
a_nF
a_nI
a_nN
a_nO
a_nP
a_nS
b_heavy
b_1rotN
b_ar
b_count
b_double
b_rotN
b_single
b_triple
#################################################################################
$JOELIB_RESULT$ joelib2.feature.result.APropDoubleArrResult
Auto_correlation
$REGEXP$ .*Burden_modified_eigenvalues:[^:]+
$REGEXP$ .*Auto_correlation:[^:]+
$REGEXP$ .*RDF:[^:]+
$REGEXP$ .*BurdenModifiedEigenvalues:[^:]+
$REGEXP$ .*Autocorrelation:[^:]+
$REGEXP$ .*RadialDistributionFunction:[^:]+
#################################################################################
$JOELIB_RESULT$ joelib2.feature.result.APropDoubleResult
$REGEXP$ NONE:s\d+:.*:F\d+:\d+
$REGEXP$ APkPCA:s\d+:.*:F\d+:\d+
$REGEXP$ APskPCA:s\d+:.*:F\d+:\d+
$REGEXP$ APPCA:s\d+:.*:F\d+:\d+
$REGEXP$ :*Global_topological_charge_index:.+
#$REGEXP$ .*Burden_modified_eigenvalues:.+:\d+
#################################################################################
$JOELIB_RESULT$ joelib2.feature.result.DoubleResult
##
TRUE
###
LOGBB
IC50
activity_class
hia_measured
logS_expected
residue_huuskonen
XlogP
Number_of_HBA_2
predicted_logP
pIC50
Moriguchi_logP
Rekker_logP
Hansch_Leo_logP
Suzuki_Kudo_logP
####Achim's sensors
$REGEXP$ S1_W\d+.*
$REGEXP$ S2_W\d+.*
$REGEXP$ S3_W\d+.*
$REGEXP$ S1_STD\d+.*
$REGEXP$ S2_STD\d+.*
$REGEXP$ S3_STD\d+.*
#melting_point:::contains also 'liq' entries !
#melting_point
# pca, kpca extracted eigenvalue projection and inner product features
$REGEXP$ feature\d+
#
# Molconn Z 350
#
$REGEXP$ SHBint\d+
Qv
SHCsats
SHCsatu
SHvin
SHtvin
SHavin
SHarom
SHHBD
SHWHBD
SHHBA
petitjeanSC
fw
x0
x1
x2
xp3
xp4
xp5
xp6
xp7
xp8
xp9
xp10
xv0
xv1
xv2
xvp3
xvp4
xvp5
xvp6
xvp7
xvp8
xvp9
xvp10
xc3
xc4
xpc4
xch3
xch4
xch5
xch6
xch7
xch8
xch9
xch10
xvc3
xvc4
xvpc4
xvch3
xvch4
xvch5
xvch6
xvch7
xvch8
xvch9
xvch10
dx0
dx1
dx2
dxp3
dxp4
dxp5
dxp6
dxp7
dxp8
dxp9
dxp10
dxv0
dxv1
dxv2
dxvp3
dxvp4
dxvp5
dxvp6
dxvp7
dxvp8
dxvp9
dxvp10
k0
k1
k2
k3
ka1
ka2
ka3
si
totop
sumI
sumDELI
tets2
phia
$REGEXP$ s\d+
SHsOH
SHdNH
SHsSH
SHsNH2
SHssNH
SHtCH
SHother
SHCHnX
Hmax
Gmax
Hmin
Gmin
Hmaxpos
Hminneg
SsLi
SssBe
SssssBem
SssBH
SsssB
SssssBm
SsCH3
SdCH2
SssCH2
StCH
SdsCH
SaaCH
SsssCH
SddC
StsC
SdssC
SaasC
SaaaC
SssssC
SsNH3p
SsNH2
SssNH2p
SdNH
SssNH
SaaNH
StN
SsssNHp
SdsN
SaaN
SsssN
SddsN
SaasN
SssssNp
SsOH
SdO
SssO
SaaO
SsF
SsSiH3
SssSiH2
SsssSiH
SssssSi
SsPH2
SssPH
SsssP
SdsssP
SsssssP
SsSH
SdS
SssS
SaaS
SdssS
SddssS
SssssssS
SsCl
SsGeH3
SssGeH2
SsssGeH
SssssGe
SsAsH2
SssAsH
SsssAs
SdsssAs
SsssssAs
SsSeH
SdSe
SssSe
SaaSe
SdssSe
SddssSe
SsBr
SsSnH3
SssSnH2
SsssSnH
SssssSn
SsI
SsPbH3
SssPbH2
SsssPbH
SssssPb
CHsOH
CHdNH
CHsSH
CHsNH2
CHssNH
CHtCH
CHother
CHCHnX
CHmax
CGmax
CHmin
CGmin
CHmaxpos
CHminneg
CsLi
CssBe
CssssBe
CssBH
CsssB
CssssB
CsCH3
CdCH2
CssCH2
CtCH
CdsCH
CaaCH
CsssCH
CddC
CtsC
CdssC
CaasC
CaaaC
CssssC
CsNH3
CsNH2
CssNH2
CdNH
CssNH
CaaNH
CtN
CsssNH
CdsN
CaaN
CsssN
CddsN
CaasN
CssssNp
CsOH
CdO
CssO
CaaO
CsF
CsSiH3
CssSiH2
CsssSiH
CssssSi
CsPH2
CssPH
CsssP
CdsssP
CsssssP
CsSH
CdS
CssS
CaaS
CdssS
CddssS
CssssssS
CsCl
CsGeH3
CssGeH2
CsssGeH
CssssGe
CsAsH2
CssAsH
CsssAs
CdsssAs
CsssssAs
CsSeH
CdSe
CssSe
CaaSe
CdssSe
CddssSe
CsBr
CsSnH3
CssSnH2
CsssSnH
CssssSn
CsI
CsPbH3
CssPbH2
CsssPbH
CssssPb
$REGEXP$ Hs\d+
idw
idwbar
idc
idcbar
W
Wp
pf
Wt
knotp
knotpv
nclass
numHBd
numwHBd
numHBa
$REGEXP$ nxp\d+
nxc3
nxc4
nxpc4
$REGEXP$ nxch\d+
ntpath
diam
muldiam
rad
mulrad
ishape
#
# MOE descriptors
#
a_IC
a_ICM
b_rotR
b_1rotR
diameter
petitjean
radius
VDistEq
VDistMa
weinerPath
weinerPol
chi0v
chi0v_C
chi1v
chi1v_C
reactive
Weight
chi0
chi0_C
chi1
chi1_C
FCharge
VAdjEq
VAdjMa
zagreb
balabanJ
PEOE_PC+
PEOE_PC-
PEOE_RPC+
PEOE_RPC-
$REGEXP$ PEOE_VSA[-+]\d
PEOE_VSA_FHYD
PEOE_VSA_FNEG
PEOE_VSA_FPNEG
PEOE_VSA_FPOL
PEOE_VSA_FPOS
PEOE_VSA_FPPOS
PEOE_VSA_HYD
PEOE_VSA_NEG
PEOE_VSA_PNEG
PEOE_VSA_POL
PEOE_VSA_POS
PEOE_VSA_PPOS
PC+
PC-
Q_PC+
Q_PC-
Q_RPC+
Q_RPC-
Q_VSA_FHYD
Q_VSA_FNEG
Q_VSA_FPNEG
Q_VSA_FPOL
Q_VSA_FPOS
Q_VSA_FPPOS
Q_VSA_HYD
Q_VSA_NEG
Q_VSA_PNEG
Q_VSA_POL
Q_VSA_POS
Q_VSA_PPOS
RPC+
RPC-
E
E_ang
E_ele
E_nb
E_oop
E_sol
E_stb
E_str
E_strain
E_tor
E_vdw
E_rele
E_rnb
E_rsol
E_rvdw
Kier1
Kier2
Kier3
KierA1
KierA2
KierA3
KierFlex
apol
bpol
mr
dipole
dipoleX
dipoleY
dipoleZ
pmi
pmiX
pmiY
pmiZ
rgyr
vsa_acc
vsa_acid
vsa_base
vsa_don
vsa_hyd
vsa_other
vsa_pol
SlogP
$REGEXP$ SlogP_VSA\d+
SMR
$REGEXP$ SMR_VSA\d+
ASA
ASA+
ASA-
ASA_H
ASA_P
CASA+
CASA-
DASA
DCASA
FASA+
FASA-
FASA_H
FASA_P
FCASA+
FCASA-
VSA
TPSA
density
vdw_area
vdw_vol
dens
glob
std_dim1
std_dim2
std_dim3
vol
logP(o/w)
#
# Human Intestinal Absorption (HIA)
#
connolly_surface_polar
connolly_surf_hydrophob
rotatable_bonds
hydrogen_donors
eccentricity
std_dim1
hia_measured
molecular_weight
connolly_surf_pol_percent
logP
hydrogen_acceptors
dipol
#
# JOELib resolved atom property transformation descriptors
#
$REGEXP$ Global_topological_charge_index_\d+
$REGEXP$ .*Auto_correlation:.+:\d+
$REGEXP$ .*Atom_mass:\d+
$REGEXP$ [^:]+Atom_valence:\d+
$REGEXP$ .*Atom_valence:\d+
$REGEXP$ .*Atom_van_der_waals_volume:\d+
$REGEXP$ .*Atom_in_conjugated_environment:\d+
$REGEXP$ .*Burden_modified_eigenvalues:.+:\d+
$REGEXP$ .*Conjugated_electrotopological_state_index:\d+
$REGEXP$ .*Conjugated_topological_distance:\d+
$REGEXP$ .*Electronegativity_pauling:\d+
$REGEXP$ .*Electrotopological_state_index:\d+
$REGEXP$ .*Electrogeometrical_state_index:\d+
$REGEXP$ .*Electron_affinity:\d+
$REGEXP$ .*Gasteiger_Marsili:\d+
$REGEXP$ .*Graph_potentials:\d+
$REGEXP$ .*Intrinsic_state:\d+
$REGEXP$ .*Atom_is_negative:\d+
$REGEXP$ .*Atom_in_acceptor:\d+
$REGEXP$ .*Atom_in_donor_or_acceptor:\d+
$REGEXP$ .*Atom_in_donor:\d+
$REGEXP$ .*Atom_in_ring:\d+
$REGEXP$ .*Atom_is_positive:\d+
$REGEXP$ .*Atom_in_terminal_carbon:\d+
$REGEXP$ .*AtomENAllredRochow:\d+
$REGEXP$ .*AtomENPauling:\d+
$REGEXP$ .*AtomElectronAffinity:\d+
$REGEXP$ .*AtomExplicitHydrogenCount:\d+
$REGEXP$ .*AtomFreeElectronsCount:\d+
$REGEXP$ .*AtomFreeOxygenCount:\d+
$REGEXP$ .*AtomHeavyValence:\d+
$REGEXP$ .*AtomHeteroValence:\d+
$REGEXP$ .*AtomImplicitHydrogenCount:\d+
$REGEXP$ .*AtomImplicitValence:\d+
$REGEXP$ .*AtomInAcceptor:\d+
$REGEXP$ .*AtomInAromaticSystem:\d+
$REGEXP$ .*AtomInConjEnvironment:\d+
$REGEXP$ .*AtomInDonor:\d+
$REGEXP$ .*AtomInTerminalCarbon:\d+
$REGEXP$ .*AtomIsAmideNitrogen:\d+
$REGEXP$ .*AtomIsAmideNitrogen:\d+
$REGEXP$ .*AtomIsAromaticNOxide:\d+
$REGEXP$ .*AtomIsAxial:\d+
$REGEXP$ .*AtomIsCarbon:\d+
$REGEXP$ .*AtomIsCarboxylOxygen:\d+
$REGEXP$ .*AtomIsChiral:\d+
$REGEXP$ .*AtomIsClockwise:\d+
$REGEXP$ .*AtomIsClockwise:\d+
$REGEXP$ .*AtomIsElectronegative:\d+
$REGEXP$ .*AtomIsHalogen:\d+
$REGEXP$ .*AtomIsHeteroatom:\d+
$REGEXP$ .*AtomIsNegative:\d+
$REGEXP$ .*AtomIsNitrogen:\d+
$REGEXP$ .*AtomIsNonPolarHydrogen:\d+
$REGEXP$ .*AtomIsOxygen:\d+
$REGEXP$ .*AtomIsPhosphateOxygen:\d+
$REGEXP$ .*AtomIsPhosphorus:\d+
$REGEXP$ .*AtomIsPolarHydrogen:\d+
$REGEXP$ .*AtomIsPositive:\d+
$REGEXP$ .*AtomIsUnsaturated:\d+
$REGEXP$ .*AtomIsUnsaturated:\d+
$REGEXP$ .*AtomKekuleBondOrderSum:\d+
$REGEXP$ .*AtomMass:\d+
$REGEXP$ .*AtomVanDerWaalsVolume:\d+
$REGEXP$ .*CharacteristicPolynomialCoefficients:\d+
$REGEXP$ .*ConjElectroTopolState:\d+
$REGEXP$ .*ElectrotopologicalState:\d+
$REGEXP$ .*GraphPotentials:\d+
$REGEXP$ .*IntrinsicState:\d+
$REGEXP$ .*AtomIsAlphaBetaUnsaturated:\d+
$REGEXP$ .*AtomIsSulfateOxygen:\d+
$REGEXP$ .*AtomInDonAcc:\d+
$REGEXP$ .*ConjugatedTopologicalDistance:\d+
$REGEXP$ .*AtomBondOrderSum:\d+
$REGEXP$ .*ElectrogeometricalState:\d+
$REGEXP$ .*AtomIsSulfur:\d+
$REGEXP$ .*AtomPartialCharge:\d+
$REGEXP$ .*AtomIsHydrogen:\d+
$REGEXP$ .*AtomValence:\d+
$REGEXP$ .*AtomHybridisation:\d+
$REGEXP$ .*AtomIsNitroOxygen:\d+
$REGEXP$ .*AtomIsAntiClockwise:\d+
$REGEXP$ .*AtomInRingsCount:\d+
$REGEXP$ .*AtomENSanderson:\d+
$REGEXP$ .*AtomInRing:\d+
$REGEXP$ .*CharacteristicPolynomial:\d+
$REGEXP$ .*AtomValenceSum:\d+
#################################################################################
$JOELIB_RESULT$ joelib2.feature.result.BooleanResult
$REGEXP$ SMARTS_b_.*
$REGEXP$ SMARTS_MACCS_.*
$REGEXP$ SMARTS_SSKey_.*
#################################################################################
#
# MOE special descriptors
#
$JOELIB_RESULT$ joelib2.feature.result.IntBitArrayResult
FP:MACCS
#################################################################################
$JOELIB_RESULT$ joelib2.feature.result.BitArrayResult
dy_fp
#################################################################################
#################################################################################