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author | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-20 15:51:22 +0200 |
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committer | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-20 15:51:22 +0200 |
commit | 3673d175b95ac3d675f52c19951a9cb6d16a11e7 (patch) | |
tree | 44ce30baa47ee02ae16a3a01863e882f57de6d81 /ambit_descriptors.yaml | |
parent | d7c43e8399c64acbc02ce31eb756a347137f0e2c (diff) | |
parent | 718b4687a9ea071aa3650a3f6e6b82829193496a (diff) |
Merge branch 'pc_unified_from_jl' into development
Diffstat (limited to 'ambit_descriptors.yaml')
-rw-r--r-- | ambit_descriptors.yaml | 124 |
1 files changed, 0 insertions, 124 deletions
diff --git a/ambit_descriptors.yaml b/ambit_descriptors.yaml deleted file mode 100644 index 1e2c347..0000000 --- a/ambit_descriptors.yaml +++ /dev/null @@ -1,124 +0,0 @@ ---- -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" |