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Diffstat (limited to 'ambit_descriptors.yaml')
| -rw-r--r-- | ambit_descriptors.yaml | 124 |
1 files changed, 124 insertions, 0 deletions
diff --git a/ambit_descriptors.yaml b/ambit_descriptors.yaml new file mode 100644 index 0000000..1e2c347 --- /dev/null +++ b/ambit_descriptors.yaml @@ -0,0 +1,124 @@ +--- +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.LengthOverBreadthDescriptor: + :category: "geometrical" + :name: "Length Over Breadth" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor: + :category: "topological" + :name: "Kier & Hall SMARTS" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.FragmentComplexityDescriptor: + :category: "topological" + :name: "Fragment Complexity" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.APolDescriptor: + :category: "electronic" + :name: "Atomic Polarizabilities" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.LargestChainDescriptor: + :category: "constitutional" + :name: "Largest Chain" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor: + :category: "topological" + :name: "Chi Path Indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.PetitjeanNumberDescriptor: + :category: "topological" + :name: "Petitjean Number" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.LongestAliphaticChainDescriptor: + :category: "constitutional" + :name: "Longest Aliphatic Chain" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.KappaShapeIndicesDescriptor: + :category: "topological" + :name: "Kier and Hall kappa molecular shape indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AromaticBondsCountDescriptor: + :category: "constitutional" + :name: "Aromatic Bonds Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor: + :category: "cpsa" + :name: "Charged Partial Surface Areas" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.VAdjMaDescriptor: + :category: "topological" + :name: "Vertex adjacency information magnitude" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMass: + :category: "topological" + :name: "Moreau-Broto Autocorrelation (mass) descriptors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.RuleOfFiveDescriptor: + :category: "constitutional" + :name: "Lipinski's Rule of Five" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor: + :category: "geometrical" + :name: "Gravitational Index" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.WienerNumbersDescriptor: + :category: "topological" + :name: "Wiener Numbers" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor: + :category: "topological" + :name: "Chi Path-Cluster Indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AtomCountDescriptor: + :category: "constitutional" + :name: "Atoms Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor: + :category: "geometrical" + :name: "Moments of Inertia" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor: + :category: "topological" + :name: "Carbon Types" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizability: + :category: "topological" + :name: "Moreau-Broto Autocorrelation (polarizability) descriptors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.EccentricConnectivityIndexDescriptor: + :category: "topological" + :name: "Eccentric Connectivity Index" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor: + :category: "hybrid" + :name: "BCUT" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AromaticAtomsCountDescriptor: + :category: "constitutional" + :name: "Aromatic Atoms Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor: + :category: "hybrid" + :name: "WHIM" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor: + :category: "constitutional" + :name: "ALogP" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.XLogPDescriptor: + :category: "constitutional" + :name: "XLogP" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.PetitjeanShapeIndexDescriptor: + :category: "topological" + :name: "Petitjean Number" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor: + :category: "topological" + :name: "Molecular Distance Edge" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor: + :category: "topological" + :name: "Chi Chain Indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.BondCountDescriptor: + :category: "constitutional" + :name: "Bonds Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.MannholdLogPDescriptor: + :category: "constitutional" + :name: "Mannhold LogP" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.BPolDescriptor: + :category: "electronic" + :name: "Bond Polarizabilities" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorCharge: + :category: "topological" + :name: "Moreau-Broto Autocorrelation (charge) descriptors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ZagrebIndexDescriptor: + :category: "topological" + :name: "Zagreb Index" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor: + :category: "topological" + :name: "Chi Cluster Indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.RotatableBondsCountDescriptor: + :category: "constitutional" + :name: "Rotatable Bonds Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.TPSADescriptor: + :category: "topological" + :name: "Topological Polar Surface Area" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.HBondDonorCountDescriptor: + :category: "electronic" + :name: "Hydrogen Bond Donors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.HBondAcceptorCountDescriptor: + :category: "electronic" + :name: "Hydrogen Bond Acceptors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.LargestPiSystemDescriptor: + :category: "constitutional" + :name: "Largest Pi Chain" |