path: root/pc_descriptors.yaml

--- 

# 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"