HMDB: Human Metabolome Database
In WMBEdmands/compMS2Miner: an automatable metabolite identification, visualization and data-sharing R package for high-resolution LC-MS datasets
Description
Usage
Format
Details
Source
Description
This dataset contains fields from the HMDB database
The variables are as follows:
Usage
1
Format
A data frame with 39192 rows and 294 variables
Details
WebAddress web address for database (when combined with the
Unique_DB_ID entry this will provide a direct link to the online database
entry e.g. Web address : "www.hmdb.ca/metabolites/" +
Unique_DB_ID : "HMDB00001" = http://www.hmdb.ca/metabolites/HMDB00001)
Unique_DB_ID. HMDB unique reference number (HMDB00001 – HMDB61388)
name. HMDB entry name
monoisotopic_weight. Monoisotopic weight of HMDB entry
(1.007825 – 1499.87)
SMILES. Canonical SMILES code of HMDB entry
molecular_formula. Molecular formula of HMDB entry
cas_number. CAS registry number of HMDB entry
compound_class. compound class information utilized by annoCompoundClass function.
- 295. (n=286) all molecular descriptors extracted from the chemistry development kit using the rcdk package and a 1024bit chemical fingerprint obtained using the ChemmineR package in the form of an index rather than full length 1024 binary representation. see table below for details:
category className molDescNames
topological SmallRingDescriptor MD_nSmallRings
topological SmallRingDescriptor MD_nAromRings
topological SmallRingDescriptor MD_nRingBlocks
topological SmallRingDescriptor MD_nAromBlocks
topological SmallRingDescriptor MD_nRings3
topological SmallRingDescriptor MD_nRings4
topological SmallRingDescriptor MD_nRings5
topological SmallRingDescriptor MD_nRings6
topological SmallRingDescriptor MD_nRings7
topological SmallRingDescriptor MD_nRings8
topological SmallRingDescriptor MD_nRings9
topological FractionalPSADescriptor MD_tpsaEfficiency
topological ZagrebIndexDescriptor MD_Zagreb
constitutional XLogPDescriptor MD_XLogP
topological WienerNumbersDescriptor MD_WPATH
topological WienerNumbersDescriptor MD_WPOL
hybrid WHIMDescriptor MD_Wlambda1.unity
hybrid WHIMDescriptor MD_Wlambda2.unity
hybrid WHIMDescriptor MD_Wlambda3.unity
hybrid WHIMDescriptor MD_Wnu1.unity
hybrid WHIMDescriptor MD_Wnu2.unity
hybrid WHIMDescriptor MD_Wgamma1.unity
hybrid WHIMDescriptor MD_Wgamma2.unity
hybrid WHIMDescriptor MD_Wgamma3.unity
hybrid WHIMDescriptor MD_Weta1.unity
hybrid WHIMDescriptor MD_Weta2.unity
hybrid WHIMDescriptor MD_Weta3.unity
hybrid WHIMDescriptor MD_WT.unity
hybrid WHIMDescriptor MD_WA.unity
hybrid WHIMDescriptor MD_WV.unity
hybrid WHIMDescriptor MD_WK.unity
hybrid WHIMDescriptor MD_WG.unity
hybrid WHIMDescriptor MD_WD.unity
topological WeightedPathDescriptor MD_WTPT.1
topological WeightedPathDescriptor MD_WTPT.2
topological WeightedPathDescriptor MD_WTPT.3
topological WeightedPathDescriptor MD_WTPT.4
topological WeightedPathDescriptor MD_WTPT.5
constitutional WeightDescriptor MD_MW
topological VAdjMaDescriptor MD_VAdjMat
topological VABCDescriptor MD_VABC
topological TPSADescriptor MD_TopoPSA
constitutional RuleOfFiveDescriptor MD_LipinskiFailures
constitutional RotatableBondsCountDescriptor MD_nRotB
topological PetitjeanShapeIndexDescriptor MD_topoShape
topological PetitjeanShapeIndexDescriptor MD_geomShape
topological PetitjeanNumberDescriptor MD_PetitjeanNumber
geometrical MomentOfInertiaDescriptor MD_MOMI.X
geometrical MomentOfInertiaDescriptor MD_MOMI.Y
geometrical MomentOfInertiaDescriptor MD_MOMI.Z
geometrical MomentOfInertiaDescriptor MD_MOMI.XY
geometrical MomentOfInertiaDescriptor MD_MOMI.XZ
geometrical MomentOfInertiaDescriptor MD_MOMI.YZ
geometrical MomentOfInertiaDescriptor MD_MOMI.R
topological MDEDescriptor MD_MDEC.11
topological MDEDescriptor MD_MDEC.12
topological MDEDescriptor MD_MDEC.13
topological MDEDescriptor MD_MDEC.14
topological MDEDescriptor MD_MDEC.22
topological MDEDescriptor MD_MDEC.23
topological MDEDescriptor MD_MDEC.24
topological MDEDescriptor MD_MDEC.33
topological MDEDescriptor MD_MDEC.34
topological MDEDescriptor MD_MDEC.44
topological MDEDescriptor MD_MDEO.11
topological MDEDescriptor MD_MDEO.12
topological MDEDescriptor MD_MDEO.22
topological MDEDescriptor MD_MDEN.11
topological MDEDescriptor MD_MDEN.12
topological MDEDescriptor MD_MDEN.13
topological MDEDescriptor MD_MDEN.22
topological MDEDescriptor MD_MDEN.23
topological MDEDescriptor MD_MDEN.33
constitutional MannholdLogPDescriptor MD_MLogP
constitutional LongestAliphaticChainDescriptor MD_nAtomLAC
geometrical LengthOverBreadthDescriptor MD_LOBMAX
geometrical LengthOverBreadthDescriptor MD_LOBMIN
constitutional LargestPiSystemDescriptor MD_nAtomP
constitutional LargestChainDescriptor MD_nAtomLC
topological KierHallSmartsDescriptor MD_khs.sLi
topological KierHallSmartsDescriptor MD_khs.ssBe
topological KierHallSmartsDescriptor MD_khs.ssssBe
topological KierHallSmartsDescriptor MD_khs.ssBH
topological KierHallSmartsDescriptor MD_khs.sssB
topological KierHallSmartsDescriptor MD_khs.ssssB
topological KierHallSmartsDescriptor MD_khs.sCH3
topological KierHallSmartsDescriptor MD_khs.dCH2
topological KierHallSmartsDescriptor MD_khs.ssCH2
topological KierHallSmartsDescriptor MD_khs.tCH
topological KierHallSmartsDescriptor MD_khs.dsCH
topological KierHallSmartsDescriptor MD_khs.aaCH
topological KierHallSmartsDescriptor MD_khs.sssCH
topological KierHallSmartsDescriptor MD_khs.ddC
topological KierHallSmartsDescriptor MD_khs.tsC
topological KierHallSmartsDescriptor MD_khs.dssC
topological KierHallSmartsDescriptor MD_khs.aasC
topological KierHallSmartsDescriptor MD_khs.aaaC
topological KierHallSmartsDescriptor MD_khs.ssssC
topological KierHallSmartsDescriptor MD_khs.sNH3
topological KierHallSmartsDescriptor MD_khs.sNH2
topological KierHallSmartsDescriptor MD_khs.ssNH2
topological KierHallSmartsDescriptor MD_khs.dNH
topological KierHallSmartsDescriptor MD_khs.ssNH
topological KierHallSmartsDescriptor MD_khs.aaNH
topological KierHallSmartsDescriptor MD_khs.tN
topological KierHallSmartsDescriptor MD_khs.sssNH
topological KierHallSmartsDescriptor MD_khs.dsN
topological KierHallSmartsDescriptor MD_khs.aaN
topological KierHallSmartsDescriptor MD_khs.sssN
topological KierHallSmartsDescriptor MD_khs.ddsN
topological KierHallSmartsDescriptor MD_khs.aasN
topological KierHallSmartsDescriptor MD_khs.ssssN
topological KierHallSmartsDescriptor MD_khs.sOH
topological KierHallSmartsDescriptor MD_khs.dO
topological KierHallSmartsDescriptor MD_khs.ssO
topological KierHallSmartsDescriptor MD_khs.aaO
topological KierHallSmartsDescriptor MD_khs.sF
topological KierHallSmartsDescriptor MD_khs.sSiH3
topological KierHallSmartsDescriptor MD_khs.ssSiH2
topological KierHallSmartsDescriptor MD_khs.sssSiH
topological KierHallSmartsDescriptor MD_khs.ssssSi
topological KierHallSmartsDescriptor MD_khs.sPH2
topological KierHallSmartsDescriptor MD_khs.ssPH
topological KierHallSmartsDescriptor MD_khs.sssP
topological KierHallSmartsDescriptor MD_khs.dsssP
topological KierHallSmartsDescriptor MD_khs.sssssP
topological KierHallSmartsDescriptor MD_khs.sSH
topological KierHallSmartsDescriptor MD_khs.dS
topological KierHallSmartsDescriptor MD_khs.ssS
topological KierHallSmartsDescriptor MD_khs.aaS
topological KierHallSmartsDescriptor MD_khs.dssS
topological KierHallSmartsDescriptor MD_khs.ddssS
topological KierHallSmartsDescriptor MD_khs.sCl
topological KierHallSmartsDescriptor MD_khs.sGeH3
topological KierHallSmartsDescriptor MD_khs.ssGeH2
topological KierHallSmartsDescriptor MD_khs.sssGeH
topological KierHallSmartsDescriptor MD_khs.ssssGe
topological KierHallSmartsDescriptor MD_khs.sAsH2
topological KierHallSmartsDescriptor MD_khs.ssAsH
topological KierHallSmartsDescriptor MD_khs.sssAs
topological KierHallSmartsDescriptor MD_khs.sssdAs
topological KierHallSmartsDescriptor MD_khs.sssssAs
topological KierHallSmartsDescriptor MD_khs.sSeH
topological KierHallSmartsDescriptor MD_khs.dSe
topological KierHallSmartsDescriptor MD_khs.ssSe
topological KierHallSmartsDescriptor MD_khs.aaSe
topological KierHallSmartsDescriptor MD_khs.dssSe
topological KierHallSmartsDescriptor MD_khs.ddssSe
topological KierHallSmartsDescriptor MD_khs.sBr
topological KierHallSmartsDescriptor MD_khs.sSnH3
topological KierHallSmartsDescriptor MD_khs.ssSnH2
topological KierHallSmartsDescriptor MD_khs.sssSnH
topological KierHallSmartsDescriptor MD_khs.ssssSn
topological KierHallSmartsDescriptor MD_khs.sI
topological KierHallSmartsDescriptor MD_khs.sPbH3
topological KierHallSmartsDescriptor MD_khs.ssPbH2
topological KierHallSmartsDescriptor MD_khs.sssPbH
topological KierHallSmartsDescriptor MD_khs.ssssPb
topological KappaShapeIndicesDescriptor MD_Kier1
topological KappaShapeIndicesDescriptor MD_Kier2
topological KappaShapeIndicesDescriptor MD_Kier3
topological HybridizationRatioDescriptor MD_HybRatio
electronic HBondDonorCountDescriptor MD_nHBDon
electronic HBondAcceptorCountDescriptor MD_nHBAcc
geometrical GravitationalIndexDescriptor MD_GRAV.1
geometrical GravitationalIndexDescriptor MD_GRAV.2
geometrical GravitationalIndexDescriptor MD_GRAV.3
geometrical GravitationalIndexDescriptor MD_GRAVH.1
geometrical GravitationalIndexDescriptor MD_GRAVH.2
geometrical GravitationalIndexDescriptor MD_GRAVH.3
geometrical GravitationalIndexDescriptor MD_GRAV.4
geometrical GravitationalIndexDescriptor MD_GRAV.5
geometrical GravitationalIndexDescriptor MD_GRAV.6
topological FragmentComplexityDescriptor MD_fragC
topological FMFDescriptor MD_FMF
topological EccentricConnectivityIndexDescriptor MD_ECCEN
electronic CPSADescriptor MD_PPSA.1
electronic CPSADescriptor MD_PPSA.2
electronic CPSADescriptor MD_PPSA.3
electronic CPSADescriptor MD_PNSA.1
electronic CPSADescriptor MD_PNSA.2
electronic CPSADescriptor MD_PNSA.3
electronic CPSADescriptor MD_DPSA.1
electronic CPSADescriptor MD_DPSA.2
electronic CPSADescriptor MD_DPSA.3
electronic CPSADescriptor MD_FPSA.1
electronic CPSADescriptor MD_FPSA.2
electronic CPSADescriptor MD_FPSA.3
electronic CPSADescriptor MD_FNSA.1
electronic CPSADescriptor MD_FNSA.2
electronic CPSADescriptor MD_FNSA.3
electronic CPSADescriptor MD_WPSA.1
electronic CPSADescriptor MD_WPSA.2
electronic CPSADescriptor MD_WPSA.3
electronic CPSADescriptor MD_WNSA.1
electronic CPSADescriptor MD_WNSA.2
electronic CPSADescriptor MD_WNSA.3
electronic CPSADescriptor MD_RPCG
electronic CPSADescriptor MD_RNCG
electronic CPSADescriptor MD_RPCS
electronic CPSADescriptor MD_RNCS
electronic CPSADescriptor MD_THSA
electronic CPSADescriptor MD_TPSA
electronic CPSADescriptor MD_RHSA
electronic CPSADescriptor MD_RPSA
topological ChiPathDescriptor MD_SP.0
topological ChiPathDescriptor MD_SP.1
topological ChiPathDescriptor MD_SP.2
topological ChiPathDescriptor MD_SP.3
topological ChiPathDescriptor MD_SP.4
topological ChiPathDescriptor MD_SP.5
topological ChiPathDescriptor MD_SP.6
topological ChiPathDescriptor MD_SP.7
topological ChiPathDescriptor MD_VP.0
topological ChiPathDescriptor MD_VP.1
topological ChiPathDescriptor MD_VP.2
topological ChiPathDescriptor MD_VP.3
topological ChiPathDescriptor MD_VP.4
topological ChiPathDescriptor MD_VP.5
topological ChiPathDescriptor MD_VP.6
topological ChiPathDescriptor MD_VP.7
topological ChiPathClusterDescriptor MD_SPC.4
topological ChiPathClusterDescriptor MD_SPC.5
topological ChiPathClusterDescriptor MD_SPC.6
topological ChiPathClusterDescriptor MD_VPC.4
topological ChiPathClusterDescriptor MD_VPC.5
topological ChiPathClusterDescriptor MD_VPC.6
topological ChiClusterDescriptor MD_SC.3
topological ChiClusterDescriptor MD_SC.4
topological ChiClusterDescriptor MD_SC.5
topological ChiClusterDescriptor MD_SC.6
topological ChiClusterDescriptor MD_VC.3
topological ChiClusterDescriptor MD_VC.4
topological ChiClusterDescriptor MD_VC.5
topological ChiClusterDescriptor MD_VC.6
topological ChiChainDescriptor MD_SCH.3
topological ChiChainDescriptor MD_SCH.4
topological ChiChainDescriptor MD_SCH.5
topological ChiChainDescriptor MD_SCH.6
topological ChiChainDescriptor MD_SCH.7
topological ChiChainDescriptor MD_VCH.3
topological ChiChainDescriptor MD_VCH.4
topological ChiChainDescriptor MD_VCH.5
topological ChiChainDescriptor MD_VCH.6
topological ChiChainDescriptor MD_VCH.7
topological CarbonTypesDescriptor MD_C1SP1
topological CarbonTypesDescriptor MD_C2SP1
topological CarbonTypesDescriptor MD_C1SP2
topological CarbonTypesDescriptor MD_C2SP2
topological CarbonTypesDescriptor MD_C3SP2
topological CarbonTypesDescriptor MD_C1SP3
topological CarbonTypesDescriptor MD_C2SP3
topological CarbonTypesDescriptor MD_C3SP3
topological CarbonTypesDescriptor MD_C4SP3
electronic BPolDescriptor MD_bpol
constitutional BondCountDescriptor MD_nB
hybrid BCUTDescriptor MD_BCUTw.1l
hybrid BCUTDescriptor MD_BCUTw.1h
hybrid BCUTDescriptor MD_BCUTc.1l
hybrid BCUTDescriptor MD_BCUTc.1h
hybrid BCUTDescriptor MD_BCUTp.1l
hybrid BCUTDescriptor MD_BCUTp.1h
constitutional BasicGroupCountDescriptor MD_nBase
topological AutocorrelationDescriptorPolarizability MD_ATSp1
topological AutocorrelationDescriptorPolarizability MD_ATSp2
topological AutocorrelationDescriptorPolarizability MD_ATSp3
topological AutocorrelationDescriptorPolarizability MD_ATSp4
topological AutocorrelationDescriptorPolarizability MD_ATSp5
topological AutocorrelationDescriptorMass MD_ATSm1
topological AutocorrelationDescriptorMass MD_ATSm2
topological AutocorrelationDescriptorMass MD_ATSm3
topological AutocorrelationDescriptorMass MD_ATSm4
topological AutocorrelationDescriptorMass MD_ATSm5
topological AutocorrelationDescriptorCharge MD_ATSc1
topological AutocorrelationDescriptorCharge MD_ATSc2
topological AutocorrelationDescriptorCharge MD_ATSc3
topological AutocorrelationDescriptorCharge MD_ATSc4
topological AutocorrelationDescriptorCharge MD_ATSc5
constitutional AtomCountDescriptor MD_nAtom
constitutional AromaticBondsCountDescriptor MD_nAromBond
constitutional AromaticAtomsCountDescriptor MD_naAromAtom
electronic APolDescriptor MD_apol
constitutional ALOGPDescriptor MD_ALogP
constitutional ALOGPDescriptor MD_ALogp2
constitutional ALOGPDescriptor MD_AMR
constitutional AcidicGroupCountDescriptor MD_nAcid
Source
WMBEdmands/compMS2Miner documentation built on May 9, 2019, 10:04 p.m.
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Description Usage Format Details Source
Description
This dataset contains fields from the HMDB database The variables are as follows:
Usage
1 |
Format
A data frame with 39192 rows and 294 variables
Details
WebAddress web address for database (when combined with the Unique_DB_ID entry this will provide a direct link to the online database entry e.g. Web address : "www.hmdb.ca/metabolites/" + Unique_DB_ID : "HMDB00001" = http://www.hmdb.ca/metabolites/HMDB00001)
Unique_DB_ID. HMDB unique reference number (HMDB00001 – HMDB61388)
name. HMDB entry name
monoisotopic_weight. Monoisotopic weight of HMDB entry (1.007825 – 1499.87)
SMILES. Canonical SMILES code of HMDB entry
molecular_formula. Molecular formula of HMDB entry
cas_number. CAS registry number of HMDB entry
compound_class. compound class information utilized by annoCompoundClass function.
- 295. (n=286) all molecular descriptors extracted from the chemistry development kit using the rcdk package and a 1024bit chemical fingerprint obtained using the ChemmineR package in the form of an index rather than full length 1024 binary representation. see table below for details:
| category | className | molDescNames |
| topological | SmallRingDescriptor | MD_nSmallRings |
| topological | SmallRingDescriptor | MD_nAromRings |
| topological | SmallRingDescriptor | MD_nRingBlocks |
| topological | SmallRingDescriptor | MD_nAromBlocks |
| topological | SmallRingDescriptor | MD_nRings3 |
| topological | SmallRingDescriptor | MD_nRings4 |
| topological | SmallRingDescriptor | MD_nRings5 |
| topological | SmallRingDescriptor | MD_nRings6 |
| topological | SmallRingDescriptor | MD_nRings7 |
| topological | SmallRingDescriptor | MD_nRings8 |
| topological | SmallRingDescriptor | MD_nRings9 |
| topological | FractionalPSADescriptor | MD_tpsaEfficiency |
| topological | ZagrebIndexDescriptor | MD_Zagreb |
| constitutional | XLogPDescriptor | MD_XLogP |
| topological | WienerNumbersDescriptor | MD_WPATH |
| topological | WienerNumbersDescriptor | MD_WPOL |
| hybrid | WHIMDescriptor | MD_Wlambda1.unity |
| hybrid | WHIMDescriptor | MD_Wlambda2.unity |
| hybrid | WHIMDescriptor | MD_Wlambda3.unity |
| hybrid | WHIMDescriptor | MD_Wnu1.unity |
| hybrid | WHIMDescriptor | MD_Wnu2.unity |
| hybrid | WHIMDescriptor | MD_Wgamma1.unity |
| hybrid | WHIMDescriptor | MD_Wgamma2.unity |
| hybrid | WHIMDescriptor | MD_Wgamma3.unity |
| hybrid | WHIMDescriptor | MD_Weta1.unity |
| hybrid | WHIMDescriptor | MD_Weta2.unity |
| hybrid | WHIMDescriptor | MD_Weta3.unity |
| hybrid | WHIMDescriptor | MD_WT.unity |
| hybrid | WHIMDescriptor | MD_WA.unity |
| hybrid | WHIMDescriptor | MD_WV.unity |
| hybrid | WHIMDescriptor | MD_WK.unity |
| hybrid | WHIMDescriptor | MD_WG.unity |
| hybrid | WHIMDescriptor | MD_WD.unity |
| topological | WeightedPathDescriptor | MD_WTPT.1 |
| topological | WeightedPathDescriptor | MD_WTPT.2 |
| topological | WeightedPathDescriptor | MD_WTPT.3 |
| topological | WeightedPathDescriptor | MD_WTPT.4 |
| topological | WeightedPathDescriptor | MD_WTPT.5 |
| constitutional | WeightDescriptor | MD_MW |
| topological | VAdjMaDescriptor | MD_VAdjMat |
| topological | VABCDescriptor | MD_VABC |
| topological | TPSADescriptor | MD_TopoPSA |
| constitutional | RuleOfFiveDescriptor | MD_LipinskiFailures |
| constitutional | RotatableBondsCountDescriptor | MD_nRotB |
| topological | PetitjeanShapeIndexDescriptor | MD_topoShape |
| topological | PetitjeanShapeIndexDescriptor | MD_geomShape |
| topological | PetitjeanNumberDescriptor | MD_PetitjeanNumber |
| geometrical | MomentOfInertiaDescriptor | MD_MOMI.X |
| geometrical | MomentOfInertiaDescriptor | MD_MOMI.Y |
| geometrical | MomentOfInertiaDescriptor | MD_MOMI.Z |
| geometrical | MomentOfInertiaDescriptor | MD_MOMI.XY |
| geometrical | MomentOfInertiaDescriptor | MD_MOMI.XZ |
| geometrical | MomentOfInertiaDescriptor | MD_MOMI.YZ |
| geometrical | MomentOfInertiaDescriptor | MD_MOMI.R |
| topological | MDEDescriptor | MD_MDEC.11 |
| topological | MDEDescriptor | MD_MDEC.12 |
| topological | MDEDescriptor | MD_MDEC.13 |
| topological | MDEDescriptor | MD_MDEC.14 |
| topological | MDEDescriptor | MD_MDEC.22 |
| topological | MDEDescriptor | MD_MDEC.23 |
| topological | MDEDescriptor | MD_MDEC.24 |
| topological | MDEDescriptor | MD_MDEC.33 |
| topological | MDEDescriptor | MD_MDEC.34 |
| topological | MDEDescriptor | MD_MDEC.44 |
| topological | MDEDescriptor | MD_MDEO.11 |
| topological | MDEDescriptor | MD_MDEO.12 |
| topological | MDEDescriptor | MD_MDEO.22 |
| topological | MDEDescriptor | MD_MDEN.11 |
| topological | MDEDescriptor | MD_MDEN.12 |
| topological | MDEDescriptor | MD_MDEN.13 |
| topological | MDEDescriptor | MD_MDEN.22 |
| topological | MDEDescriptor | MD_MDEN.23 |
| topological | MDEDescriptor | MD_MDEN.33 |
| constitutional | MannholdLogPDescriptor | MD_MLogP |
| constitutional | LongestAliphaticChainDescriptor | MD_nAtomLAC |
| geometrical | LengthOverBreadthDescriptor | MD_LOBMAX |
| geometrical | LengthOverBreadthDescriptor | MD_LOBMIN |
| constitutional | LargestPiSystemDescriptor | MD_nAtomP |
| constitutional | LargestChainDescriptor | MD_nAtomLC |
| topological | KierHallSmartsDescriptor | MD_khs.sLi |
| topological | KierHallSmartsDescriptor | MD_khs.ssBe |
| topological | KierHallSmartsDescriptor | MD_khs.ssssBe |
| topological | KierHallSmartsDescriptor | MD_khs.ssBH |
| topological | KierHallSmartsDescriptor | MD_khs.sssB |
| topological | KierHallSmartsDescriptor | MD_khs.ssssB |
| topological | KierHallSmartsDescriptor | MD_khs.sCH3 |
| topological | KierHallSmartsDescriptor | MD_khs.dCH2 |
| topological | KierHallSmartsDescriptor | MD_khs.ssCH2 |
| topological | KierHallSmartsDescriptor | MD_khs.tCH |
| topological | KierHallSmartsDescriptor | MD_khs.dsCH |
| topological | KierHallSmartsDescriptor | MD_khs.aaCH |
| topological | KierHallSmartsDescriptor | MD_khs.sssCH |
| topological | KierHallSmartsDescriptor | MD_khs.ddC |
| topological | KierHallSmartsDescriptor | MD_khs.tsC |
| topological | KierHallSmartsDescriptor | MD_khs.dssC |
| topological | KierHallSmartsDescriptor | MD_khs.aasC |
| topological | KierHallSmartsDescriptor | MD_khs.aaaC |
| topological | KierHallSmartsDescriptor | MD_khs.ssssC |
| topological | KierHallSmartsDescriptor | MD_khs.sNH3 |
| topological | KierHallSmartsDescriptor | MD_khs.sNH2 |
| topological | KierHallSmartsDescriptor | MD_khs.ssNH2 |
| topological | KierHallSmartsDescriptor | MD_khs.dNH |
| topological | KierHallSmartsDescriptor | MD_khs.ssNH |
| topological | KierHallSmartsDescriptor | MD_khs.aaNH |
| topological | KierHallSmartsDescriptor | MD_khs.tN |
| topological | KierHallSmartsDescriptor | MD_khs.sssNH |
| topological | KierHallSmartsDescriptor | MD_khs.dsN |
| topological | KierHallSmartsDescriptor | MD_khs.aaN |
| topological | KierHallSmartsDescriptor | MD_khs.sssN |
| topological | KierHallSmartsDescriptor | MD_khs.ddsN |
| topological | KierHallSmartsDescriptor | MD_khs.aasN |
| topological | KierHallSmartsDescriptor | MD_khs.ssssN |
| topological | KierHallSmartsDescriptor | MD_khs.sOH |
| topological | KierHallSmartsDescriptor | MD_khs.dO |
| topological | KierHallSmartsDescriptor | MD_khs.ssO |
| topological | KierHallSmartsDescriptor | MD_khs.aaO |
| topological | KierHallSmartsDescriptor | MD_khs.sF |
| topological | KierHallSmartsDescriptor | MD_khs.sSiH3 |
| topological | KierHallSmartsDescriptor | MD_khs.ssSiH2 |
| topological | KierHallSmartsDescriptor | MD_khs.sssSiH |
| topological | KierHallSmartsDescriptor | MD_khs.ssssSi |
| topological | KierHallSmartsDescriptor | MD_khs.sPH2 |
| topological | KierHallSmartsDescriptor | MD_khs.ssPH |
| topological | KierHallSmartsDescriptor | MD_khs.sssP |
| topological | KierHallSmartsDescriptor | MD_khs.dsssP |
| topological | KierHallSmartsDescriptor | MD_khs.sssssP |
| topological | KierHallSmartsDescriptor | MD_khs.sSH |
| topological | KierHallSmartsDescriptor | MD_khs.dS |
| topological | KierHallSmartsDescriptor | MD_khs.ssS |
| topological | KierHallSmartsDescriptor | MD_khs.aaS |
| topological | KierHallSmartsDescriptor | MD_khs.dssS |
| topological | KierHallSmartsDescriptor | MD_khs.ddssS |
| topological | KierHallSmartsDescriptor | MD_khs.sCl |
| topological | KierHallSmartsDescriptor | MD_khs.sGeH3 |
| topological | KierHallSmartsDescriptor | MD_khs.ssGeH2 |
| topological | KierHallSmartsDescriptor | MD_khs.sssGeH |
| topological | KierHallSmartsDescriptor | MD_khs.ssssGe |
| topological | KierHallSmartsDescriptor | MD_khs.sAsH2 |
| topological | KierHallSmartsDescriptor | MD_khs.ssAsH |
| topological | KierHallSmartsDescriptor | MD_khs.sssAs |
| topological | KierHallSmartsDescriptor | MD_khs.sssdAs |
| topological | KierHallSmartsDescriptor | MD_khs.sssssAs |
| topological | KierHallSmartsDescriptor | MD_khs.sSeH |
| topological | KierHallSmartsDescriptor | MD_khs.dSe |
| topological | KierHallSmartsDescriptor | MD_khs.ssSe |
| topological | KierHallSmartsDescriptor | MD_khs.aaSe |
| topological | KierHallSmartsDescriptor | MD_khs.dssSe |
| topological | KierHallSmartsDescriptor | MD_khs.ddssSe |
| topological | KierHallSmartsDescriptor | MD_khs.sBr |
| topological | KierHallSmartsDescriptor | MD_khs.sSnH3 |
| topological | KierHallSmartsDescriptor | MD_khs.ssSnH2 |
| topological | KierHallSmartsDescriptor | MD_khs.sssSnH |
| topological | KierHallSmartsDescriptor | MD_khs.ssssSn |
| topological | KierHallSmartsDescriptor | MD_khs.sI |
| topological | KierHallSmartsDescriptor | MD_khs.sPbH3 |
| topological | KierHallSmartsDescriptor | MD_khs.ssPbH2 |
| topological | KierHallSmartsDescriptor | MD_khs.sssPbH |
| topological | KierHallSmartsDescriptor | MD_khs.ssssPb |
| topological | KappaShapeIndicesDescriptor | MD_Kier1 |
| topological | KappaShapeIndicesDescriptor | MD_Kier2 |
| topological | KappaShapeIndicesDescriptor | MD_Kier3 |
| topological | HybridizationRatioDescriptor | MD_HybRatio |
| electronic | HBondDonorCountDescriptor | MD_nHBDon |
| electronic | HBondAcceptorCountDescriptor | MD_nHBAcc |
| geometrical | GravitationalIndexDescriptor | MD_GRAV.1 |
| geometrical | GravitationalIndexDescriptor | MD_GRAV.2 |
| geometrical | GravitationalIndexDescriptor | MD_GRAV.3 |
| geometrical | GravitationalIndexDescriptor | MD_GRAVH.1 |
| geometrical | GravitationalIndexDescriptor | MD_GRAVH.2 |
| geometrical | GravitationalIndexDescriptor | MD_GRAVH.3 |
| geometrical | GravitationalIndexDescriptor | MD_GRAV.4 |
| geometrical | GravitationalIndexDescriptor | MD_GRAV.5 |
| geometrical | GravitationalIndexDescriptor | MD_GRAV.6 |
| topological | FragmentComplexityDescriptor | MD_fragC |
| topological | FMFDescriptor | MD_FMF |
| topological | EccentricConnectivityIndexDescriptor | MD_ECCEN |
| electronic | CPSADescriptor | MD_PPSA.1 |
| electronic | CPSADescriptor | MD_PPSA.2 |
| electronic | CPSADescriptor | MD_PPSA.3 |
| electronic | CPSADescriptor | MD_PNSA.1 |
| electronic | CPSADescriptor | MD_PNSA.2 |
| electronic | CPSADescriptor | MD_PNSA.3 |
| electronic | CPSADescriptor | MD_DPSA.1 |
| electronic | CPSADescriptor | MD_DPSA.2 |
| electronic | CPSADescriptor | MD_DPSA.3 |
| electronic | CPSADescriptor | MD_FPSA.1 |
| electronic | CPSADescriptor | MD_FPSA.2 |
| electronic | CPSADescriptor | MD_FPSA.3 |
| electronic | CPSADescriptor | MD_FNSA.1 |
| electronic | CPSADescriptor | MD_FNSA.2 |
| electronic | CPSADescriptor | MD_FNSA.3 |
| electronic | CPSADescriptor | MD_WPSA.1 |
| electronic | CPSADescriptor | MD_WPSA.2 |
| electronic | CPSADescriptor | MD_WPSA.3 |
| electronic | CPSADescriptor | MD_WNSA.1 |
| electronic | CPSADescriptor | MD_WNSA.2 |
| electronic | CPSADescriptor | MD_WNSA.3 |
| electronic | CPSADescriptor | MD_RPCG |
| electronic | CPSADescriptor | MD_RNCG |
| electronic | CPSADescriptor | MD_RPCS |
| electronic | CPSADescriptor | MD_RNCS |
| electronic | CPSADescriptor | MD_THSA |
| electronic | CPSADescriptor | MD_TPSA |
| electronic | CPSADescriptor | MD_RHSA |
| electronic | CPSADescriptor | MD_RPSA |
| topological | ChiPathDescriptor | MD_SP.0 |
| topological | ChiPathDescriptor | MD_SP.1 |
| topological | ChiPathDescriptor | MD_SP.2 |
| topological | ChiPathDescriptor | MD_SP.3 |
| topological | ChiPathDescriptor | MD_SP.4 |
| topological | ChiPathDescriptor | MD_SP.5 |
| topological | ChiPathDescriptor | MD_SP.6 |
| topological | ChiPathDescriptor | MD_SP.7 |
| topological | ChiPathDescriptor | MD_VP.0 |
| topological | ChiPathDescriptor | MD_VP.1 |
| topological | ChiPathDescriptor | MD_VP.2 |
| topological | ChiPathDescriptor | MD_VP.3 |
| topological | ChiPathDescriptor | MD_VP.4 |
| topological | ChiPathDescriptor | MD_VP.5 |
| topological | ChiPathDescriptor | MD_VP.6 |
| topological | ChiPathDescriptor | MD_VP.7 |
| topological | ChiPathClusterDescriptor | MD_SPC.4 |
| topological | ChiPathClusterDescriptor | MD_SPC.5 |
| topological | ChiPathClusterDescriptor | MD_SPC.6 |
| topological | ChiPathClusterDescriptor | MD_VPC.4 |
| topological | ChiPathClusterDescriptor | MD_VPC.5 |
| topological | ChiPathClusterDescriptor | MD_VPC.6 |
| topological | ChiClusterDescriptor | MD_SC.3 |
| topological | ChiClusterDescriptor | MD_SC.4 |
| topological | ChiClusterDescriptor | MD_SC.5 |
| topological | ChiClusterDescriptor | MD_SC.6 |
| topological | ChiClusterDescriptor | MD_VC.3 |
| topological | ChiClusterDescriptor | MD_VC.4 |
| topological | ChiClusterDescriptor | MD_VC.5 |
| topological | ChiClusterDescriptor | MD_VC.6 |
| topological | ChiChainDescriptor | MD_SCH.3 |
| topological | ChiChainDescriptor | MD_SCH.4 |
| topological | ChiChainDescriptor | MD_SCH.5 |
| topological | ChiChainDescriptor | MD_SCH.6 |
| topological | ChiChainDescriptor | MD_SCH.7 |
| topological | ChiChainDescriptor | MD_VCH.3 |
| topological | ChiChainDescriptor | MD_VCH.4 |
| topological | ChiChainDescriptor | MD_VCH.5 |
| topological | ChiChainDescriptor | MD_VCH.6 |
| topological | ChiChainDescriptor | MD_VCH.7 |
| topological | CarbonTypesDescriptor | MD_C1SP1 |
| topological | CarbonTypesDescriptor | MD_C2SP1 |
| topological | CarbonTypesDescriptor | MD_C1SP2 |
| topological | CarbonTypesDescriptor | MD_C2SP2 |
| topological | CarbonTypesDescriptor | MD_C3SP2 |
| topological | CarbonTypesDescriptor | MD_C1SP3 |
| topological | CarbonTypesDescriptor | MD_C2SP3 |
| topological | CarbonTypesDescriptor | MD_C3SP3 |
| topological | CarbonTypesDescriptor | MD_C4SP3 |
| electronic | BPolDescriptor | MD_bpol |
| constitutional | BondCountDescriptor | MD_nB |
| hybrid | BCUTDescriptor | MD_BCUTw.1l |
| hybrid | BCUTDescriptor | MD_BCUTw.1h |
| hybrid | BCUTDescriptor | MD_BCUTc.1l |
| hybrid | BCUTDescriptor | MD_BCUTc.1h |
| hybrid | BCUTDescriptor | MD_BCUTp.1l |
| hybrid | BCUTDescriptor | MD_BCUTp.1h |
| constitutional | BasicGroupCountDescriptor | MD_nBase |
| topological | AutocorrelationDescriptorPolarizability | MD_ATSp1 |
| topological | AutocorrelationDescriptorPolarizability | MD_ATSp2 |
| topological | AutocorrelationDescriptorPolarizability | MD_ATSp3 |
| topological | AutocorrelationDescriptorPolarizability | MD_ATSp4 |
| topological | AutocorrelationDescriptorPolarizability | MD_ATSp5 |
| topological | AutocorrelationDescriptorMass | MD_ATSm1 |
| topological | AutocorrelationDescriptorMass | MD_ATSm2 |
| topological | AutocorrelationDescriptorMass | MD_ATSm3 |
| topological | AutocorrelationDescriptorMass | MD_ATSm4 |
| topological | AutocorrelationDescriptorMass | MD_ATSm5 |
| topological | AutocorrelationDescriptorCharge | MD_ATSc1 |
| topological | AutocorrelationDescriptorCharge | MD_ATSc2 |
| topological | AutocorrelationDescriptorCharge | MD_ATSc3 |
| topological | AutocorrelationDescriptorCharge | MD_ATSc4 |
| topological | AutocorrelationDescriptorCharge | MD_ATSc5 |
| constitutional | AtomCountDescriptor | MD_nAtom |
| constitutional | AromaticBondsCountDescriptor | MD_nAromBond |
| constitutional | AromaticAtomsCountDescriptor | MD_naAromAtom |
| electronic | APolDescriptor | MD_apol |
| constitutional | ALOGPDescriptor | MD_ALogP |
| constitutional | ALOGPDescriptor | MD_ALogp2 |
| constitutional | ALOGPDescriptor | MD_AMR |
| constitutional | AcidicGroupCountDescriptor | MD_nAcid |
Source
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