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lta98_descriptors.txt
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Descriptors used in lta98. (The first study I did on aromatic amines did not
include the Molconn-Z parameters; but in this second study, we did include them).
These descriptors remained after those descriptors with all 0 values were removed and
perfectly correlated descriptors were removed. (There are 277 descriptors here, including logp).
idw midw w id hv hd ic_bar max_ic i_orb max_orb m1 m2 ic0-ic6
sic0-sic6 cic0-cic6 s0-s6 sc3-sc5 scy5 scy6 spc4-spc6 b0-b6
bc3 bc5 bcy5 bcy6 bpc4-bpc6 v0-v6 vc3 vc5 vcy5 vcy6 vpc4-vpc6
k0-k10
j jb jx jy
edh ed vol
homo homo1 lumo lumo1 hf dm
azv1-azv5 asv1-asv5 dsv1 dsv2 azs1-azs5 asz1-asz5 dn2s1-dn2s5 dn211-dn214
as11-as15 ds11-ds15 asn1-asn5 dsn1-dsn5 dn2n1-dn2n5 ans1-ans5 anv1-anv5
azn1-azn5 anz1-anz5 an11-an15 dsz1 dsz2 ann1-ann4 dn2z1-dn2z5
nvx nrings ncirc nelem fw xp7-xp10 xvp7-xvp10 xch9 xch10 xvch9 xvch10
kp0-kp3 ka1-ka3 si totop sumI sumDELI tets2 phia
SHsOH SHsNH2 SHssNH SHother Hmax Gmax Hmin Gmin
SsCH3 SssCH2 SdsCH SaaCH SsssCH
SaasC SaaaC SsNH2 SssNH SaaNH
SaaN SddsN SsOH SdO SssO SsF
SssS SsCl SsBr
idc idcbar Wp pf Wt knotp knotpv nclass numHBd numHBa
SHCsats SHCsatu SHarom SHHBD SHHBA Qv
NHBint3-NHBint10 SHBint3 SHBint4
logp;
88888888888888888888888888888888888888888888888888888888888888888888888888888888888888888
Broken down by descriptor class:
TS: idw midw w id hv hd ic_bar m1 m2
s0-s6 sc3-sc5 scy5 scy6 spc4-spc6 k0-k10 j dn2s1-dn2s5
dn211-dn214 as11-as15 ds11-ds15 asn1-asn5 dsn1-dsn5 dn2n1-dn2n5
ans1-ans5 an11-an15 ann1-ann4 asv1-asv5 dsv1 dsv2
anv1-anv5
nrings ncirc xp7-xp10 xch9 xch10
TC: max_ic i_orb max_orb ic0-ic6 sic0-sic6 cic0-cic6 b0-b6
bc3 bc5 bcy5 bcy6 bpc4-bpc6 v0-v6 vc3 vc5 vcy5 vcy6
vpc4-vpc6 jb jx jy azv1-azv5 azs1-azs5 asz1-asz5
azn1-azn5 anz1-anz5 dsz1 dsz2 dn2z1-dn2z4
nvx nelem fw xvp7-xvp10 xvch9 xvch10
si totop sumI sumDELI tets2 phia
SHsOH SHsNH2 SHssNH SHother Hmax Gmax Hmin Gmin
SsCH3 SssCH2 SdsCH SaaCH SsssCH
SaasC SaaaC SsNH2 SssNH SaaNH
SaaN SddsN SsOH SdO SssO SsF
SssS SsCl SsBr
idc idcbar Wp pf Wt knotp knotpv nclass numHBd numHBa
SHCsats SHCsatu SHarom SHHBD SHHBA Qv
NHBint3-NHBint10 SHBint3 SHBint4
3D: ed edh vol kp0-kp3 ka1-ka3
QC: homo homo1 lumo lumo1 hf dm
Physiochemical: logp