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Diffstat (limited to 'pc_descriptors.yaml')
-rw-r--r-- | pc_descriptors.yaml | 432 |
1 files changed, 432 insertions, 0 deletions
diff --git a/pc_descriptors.yaml b/pc_descriptors.yaml new file mode 100644 index 0000000..e6fd7df --- /dev/null +++ b/pc_descriptors.yaml @@ -0,0 +1,432 @@ +--- + +# cdk + +LengthOverBreadthDescriptor: + :pc_type: "geometrical" + :lib: "cdk" + :name: "Length Over Breadth" + +KierHallSmartsDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Kier & Hall SMARTS" + +FragmentComplexityDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Fragment Complexity" + +APolDescriptor: + :pc_type: "electronic" + :lib: "cdk" + :name: "Atomic Polarizabilities" + +LargestChainDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Largest Chain" + +ChiPathDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Chi Path Indices" + +PetitjeanNumberDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Petitjean Number" + +LongestAliphaticChainDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Longest Aliphatic Chain" + +KappaShapeIndicesDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Kier and Hall kappa molecular shape indices" + +AromaticBondsCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Aromatic Bonds Count" + +CPSADescriptor: + :pc_type: "cpsa" + :lib: "cdk" + :name: "Charged Partial Surface Areas" + +VAdjMaDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Vertex adjacency information magnitude" + +AutocorrelationDescriptorMass: + :pc_type: "topological" + :lib: "cdk" + :name: "Moreau-Broto Autocorrelation (mass) descriptors" + +RuleOfFiveDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Lipinski's Rule of Five" + +GravitationalIndexDescriptor: + :pc_type: "geometrical" + :lib: "cdk" + :name: "Gravitational Index" + +WienerNumbersDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Wiener Numbers" + +ChiPathClusterDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Chi Path-Cluster Indices" + +AtomCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Atoms Count" + +MomentOfInertiaDescriptor: + :pc_type: "geometrical" + :lib: "cdk" + :name: "Moments of Inertia" + +CarbonTypesDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Carbon Types" + +AutocorrelationDescriptorPolarizability: + :pc_type: "topological" + :lib: "cdk" + :name: "Moreau-Broto Autocorrelation (polarizability) descriptors" + +EccentricConnectivityIndexDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Eccentric Connectivity Index" + +BCUTDescriptor: + :pc_type: "hybrid" + :lib: "cdk" + :name: "BCUT" + +AromaticAtomsCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Aromatic Atoms Count" + +WHIMDescriptor: + :pc_type: "hybrid" + :lib: "cdk" + :name: "WHIM" + +ALOGPDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "ALogP" + +XLogPDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "XLogP" + +PetitjeanShapeIndexDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Petitjean Number" + +MDEDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Molecular Distance Edge" + +ChiChainDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Chi Chain Indices" + +BondCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Bonds Count" + +MannholdLogPDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Mannhold LogP" + +BPolDescriptor: + :pc_type: "electronic" + :lib: "cdk" + :name: "Bond Polarizabilities" + +AutocorrelationDescriptorCharge: + :pc_type: "topological" + :lib: "cdk" + :name: "Moreau-Broto Autocorrelation (charge) descriptors" + +ZagrebIndexDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Zagreb Index" + +ChiClusterDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Chi Cluster Indices" + +RotatableBondsCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Rotatable Bonds Count" + +TPSADescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Topological Polar Surface Area" + +HBondDonorCountDescriptor: + :pc_type: "electronic" + :lib: "cdk" + :name: "Hydrogen Bond Donors" + +HBondAcceptorCountDescriptor: + :pc_type: "electronic" + :lib: "cdk" + :name: "Hydrogen Bond Acceptors" + +LargestPiSystemDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Largest Pi Chain" + + +# joelib + + +HBA2: + :pc_type: "electronic" + :lib: "joelib" + :name: "Hydrogen Bond Acceptors 2" +MolarRefractivity: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Molar Refractivity" +KierShape3: + :pc_type: "topological" + :lib: "joelib" + :name: "Kier Shape 3" +SO2Groups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "SO2 Groups" +MolecularWeight: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Molecular Weight" +LogP: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Log P" +OSOGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "OSO Groups" +AromaticOHGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Aromatic OH Groups" +AromaticBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Aromatic Bonds" +AcidicGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Acidic Groups" +GraphShapeCoefficient: + :pc_type: "topological" + :lib: "joelib" + :name: "Graph Shape Coefficient" +GeometricalShapeCoefficient: + :pc_type: "topological" + :lib: "joelib" + :name: "Geometrical Shape Coefficient" +ZagrebIndex1: + :pc_type: "topological" + :lib: "joelib" + :name: "Zagreb Index1" +TopologicalRadius: + :pc_type: "topological" + :lib: "joelib" + :name: "Topological Radius" +GeometricalDiameter: + :pc_type: "geometrical" + :lib: "joelib" + :name: "Geometrical Diameter" +FractionRotatableBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Fraction Rotatable Bonds" +NumberOfAtoms: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Number Of Atoms" +HeteroCycles: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Hetero Cycles" +RotatableBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Rotatable Bonds" +BasicGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Basic Groups" +TopologicalDiameter: + :pc_type: "topological" + :lib: "joelib" + :name: "Topological Diameter" +NumberOfBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Number Of Bonds" +NO2Groups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "NO2 Groups" +HBD1: + :pc_type: "electronic" + :lib: "joelib" + :name: "Hydrogen Bond Donors 1" +AliphaticOHGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Aliphatic OH Groups" +HBD2: + :pc_type: "electronic" + :lib: "joelib" + :name: "Hydrogen Bond Donors 2" +HydrophobicGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Hydrophobic Groups" +HeavyBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Heavy Bonds" +KierShape1: + :pc_type: "topological" + :lib: "joelib" + :name: "Kier Shape1" +NumberOfHal: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Number Of Halogens" +HBA1: + :pc_type: "electronic" + :lib: "joelib" + :name: "Hydrogen Bond Acceptors 1" +PolarSurfaceArea: + :pc_type: "topological" + :lib: "joelib" + :name: "Polar Surface Area" +KierShape2: + :pc_type: "topological" + :lib: "joelib" + :name: "Kier Shape 2" +GeometricalRadius: + :pc_type: "geometrical" + :lib: "joelib" + :name: "Geometrical Radius" + + +# openbabel +NumAtoms: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of atoms" +NumBonds: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of bonds" +NumHvyAtoms: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of heavy atoms" +NumResidues: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of residues" +NumRotors: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of rotatable bonds" +GetEnergy: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Heat of formation for this molecule (in kcal/mol)" +GetMolWt: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Standard molar mass given by IUPAC atomic masses (amu)" +GetExactMass: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Mass given by isotopes (or most abundant isotope if not specified)" +GetTotalCharge: + :pc_type: "topological" + :lib: "openbabel" + :name: "Total charge" +HBA1: + :pc_type: "electronic" + :lib: "openbabel" + :name: "Number of hydrogen bond acceptors 1 (JoelLib)" +HBA2: + :pc_type: "electronic" + :lib: "openbabel" + :name: "Number of hydrogen bond acceptors 2 (JoelLib)" +HBD: + :pc_type: "electronic" + :lib: "openbabel" + :name: "Number of hydrogen bond donors (JoelLib)" +L5: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Lipinski rule of five" +logP: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Octanol/water partition coefficient" +MR: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Molar refractivity" +MW: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Molecular weight" +nF: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of fluorine atoms" +nHal: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of halogen atoms" +spinMult: + :pc_type: "electronic" + :lib: "openbabel" + :name: "Total spin multiplicity" +TPSA: + :pc_type: "topological" + :lib: "openbabel" + :name: "Topological polar surface area" |