config files

3 files changed, 162 insertions, 432 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"
diff --git a/jl_keys.yaml b/jl_keys.yaml
new file mode 100644
index 0000000..22f26ae
--- /dev/null
+++ b/jl_keys.yaml
@@ -0,0 +1,38 @@
+[
+  "joelib2.feature.types.FractionRotatableBonds",
+  "joelib2.feature.types.GeometricalDiameter",
+  "joelib2.feature.types.GeometricalRadius",
+  "joelib2.feature.types.GeometricalShapeCoefficient",
+  "joelib2.feature.types.GraphShapeCoefficient",
+  "joelib2.feature.types.KierShape1",
+  "joelib2.feature.types.KierShape2",
+  "joelib2.feature.types.KierShape3",
+  "joelib2.feature.types.LogP",
+  "joelib2.feature.types.MolarRefractivity",
+  "joelib2.feature.types.MolecularWeight",
+  "joelib2.feature.types.PolarSurfaceArea",
+  "joelib2.feature.types.FractionRotatableBonds",
+  "joelib2.feature.types.RotatableBonds",
+  "joelib2.feature.types.TopologicalDiameter",
+  "joelib2.feature.types.TopologicalRadius",
+  "joelib2.feature.types.ZagrebIndex1",
+  "joelib2.feature.types.count.AcidicGroups",
+  "joelib2.feature.types.count.AliphaticOHGroups",
+  "joelib2.feature.types.count.AromaticBonds",
+  "joelib2.feature.types.count.AromaticOHGroups",
+  "joelib2.feature.types.count.BasicGroups",
+  "joelib2.feature.types.count.HBA1",
+  "joelib2.feature.types.count.HBA2",
+  "joelib2.feature.types.count.HBD1",
+  "joelib2.feature.types.count.HBD2",
+  "joelib2.feature.types.count.HeavyBonds",
+  "joelib2.feature.types.count.HeteroCycles",
+  "joelib2.feature.types.count.HydrophobicGroups",
+  "joelib2.feature.types.count.NO2Groups",
+  "joelib2.feature.types.count.NumberOfAtoms",
+  "joelib2.feature.types.count.NumberOfBonds",
+  "joelib2.feature.types.count.NumberOfHal",
+  "joelib2.feature.types.count.OSOGroups",
+  "joelib2.feature.types.count.SO2Groups",
+  "joelib2.feature.types.count.OSOGroups"
+]
diff --git a/pc_descriptors.yaml b/pc_descriptors.yaml
deleted file mode 100644
index e6fd7df..0000000
--- a/pc_descriptors.yaml
+++ /dev/null
@@ -1,432 +0,0 @@
---- 
-
-# 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"