| Calculation name | License key name |
|---|---|
| acceptor | HBDA Plugin |
| acceptorCount | HBDA Plugin |
| acceptorSiteCount | HBDA Plugin |
| acidicpKa | Protonation Plugin Group |
| acidicpKaLargeModel | Protonation Plugin Group |
| aliphaticAtom | Geometry Plugin Group |
| aliphaticAtomCount | Geometry Plugin Group |
| aliphaticBondCount | Geometry Plugin Group |
| aliphaticRingCount | Geometry Plugin Group |
| aliphaticRingCountOfSize | Geometry Plugin Group |
| aliphaticRings | Geometry Plugin Group |
| aliphaticRingsOfSize | Geometry Plugin Group |
| angle | Geometry Plugin Group |
| aromaticAtom | Geometry Plugin Group |
| aromaticAtomCount | Geometry Plugin Group |
| aromaticBondCount | Geometry Plugin Group |
| aromaticRingCount | Geometry Plugin Group |
| aromaticRingCountOfSize | Geometry Plugin Group |
| aromaticRings | Geometry Plugin Group |
| aromaticRingsOfSize | Geometry Plugin Group |
| ASAHydrophobic | Geometry Plugin Group |
| ASANegative | Geometry Plugin Group |
| ASAPlus | Geometry Plugin Group |
| ASAPolar | Geometry Plugin Group |
| asymmetricAtom | Geometry Plugin Group |
| asymmetricAtomCount | Geometry Plugin Group |
| atomCount | - |
| atomicPolarizability | Charge Plugin Group |
| averagePolarizability | Charge Plugin Group |
| axxPol | Charge Plugin Group |
| ayyPol | Charge Plugin Group |
| azzPol | Charge Plugin Group |
| balabanIndex | Geometry Plugin Group |
| basicpKa | Protonation Plugin Group |
| basicpKaLargeModel | Protonation Plugin Group |
| bmf | - |
| bondCount | Geometry Plugin Group |
| bondType | Geometry Plugin Group |
| canonicalResonant | - |
| canonicalTautomer | Isomers Plugin Group |
| carboaromaticRingCount | Geometry Plugin Group |
| carboRingCount | Geometry Plugin Group |
| carboRingCountOfSize | Geometry Plugin Group |
| carboRings | Geometry Plugin Group |
| carboRingsOfSize | Geometry Plugin Group |
| chainAtom | Geometry Plugin Group |
| chainAtomCount | Geometry Plugin Group |
| chainBond | Geometry Plugin Group |
| chainBondCount | Geometry Plugin Group |
| charge | Charge Plugin Group |
| chargeDensity | Huckel Analysis Plugin |
| chiralCenter | Geometry Plugin Group |
| chiralCenterCount | Geometry Plugin Group |
| composition | - |
| conformer | Conformation Plugin Group |
| conformerCount | Conformation Plugin Group |
| conformers | Conformation Plugin Group |
| connected | Geometry Plugin Group |
| connectedGraph | Geometry Plugin Group |
| cyclomaticNumber | Geometry Plugin Group |
| dihedral | Geometry Plugin Group |
| distance | Geometry Plugin Group |
| distanceDegree | Geometry Plugin Group |
| dominantTautomer | Isomers Plugin Group |
| dominantTautomerCount | Isomers Plugin Group |
| dominantTautomers | Isomers Plugin Group |
| donor | HBDA Plugin |
| donorCount | HBDA Plugin |
| donorSiteCount | HBDA Plugin |
| dotDisconnectedFormula | - |
| dotDisconnectedIsotopeFormula | - |
| doubleBondStereoisomer | Isomers Plugin Group |
| doubleBondStereoisomerCount | Isomers Plugin Group |
| doubleBondStereoisomers | Isomers Plugin Group |
| dreidingEnergy | Geometry Plugin Group |
| eccentricity | Geometry Plugin Group |
| electronDensity | Huckel Analysis Plugin |
| electrophilicityOrder | Huckel Analysis Plugin |
| electrophilicLocalizationEnergy | Huckel Analysis Plugin |
| elemanal | - |
| exactMass | - |
| formula | - |
| fragmentCount | Geometry Plugin Group |
| fusedAliphaticRingCount | Geometry Plugin Group |
| fusedAliphaticRingCountOfSize | Geometry Plugin Group |
| fusedAliphaticRings | Geometry Plugin Group |
| fusedAliphaticRingsOfSize | Geometry Plugin Group |
| fusedAromaticRingCount | Geometry Plugin Group |
| fusedAromaticRingCountOfSize | Geometry Plugin Group |
| fusedAromaticRings | Geometry Plugin Group |
| fusedAromaticRingsOfSize | Geometry Plugin Group |
| fusedRingCount | Geometry Plugin Group |
| genericTautomer | Isomers Plugin Group |
| hararyIndex | Geometry Plugin Group |
| hasValidConformer | Conformation Plugin Group |
| HBDA | HBDA Plugin |
| heteroaliphaticRingCount | Geometry Plugin Group |
| heteroaliphaticRingCountOfSize | Geometry Plugin Group |
| heteroaliphaticRings | Geometry Plugin Group |
| heteroaliphaticRingsOfSize | Geometry Plugin Group |
| heteroaromaticRingCount | Geometry Plugin Group |
| heteroaromaticRingCountOfSize | Geometry Plugin Group |
| heteroaromaticRings | Geometry Plugin Group |
| heteroaromaticRingsOfSize | Geometry Plugin Group |
| heteroRingCount | Geometry Plugin Group |
| heteroRingCountOfSize | Geometry Plugin Group |
| heteroRings | Geometry Plugin Group |
| heteroRingsOfSize | Geometry Plugin Group |
| hyperWienerIndex | Geometry Plugin Group |
| ionCharge | Charge Plugin Group |
| isoelectricPoint | Protonation Plugin Group |
| isotopeComposition | - |
| isotopeFormula | - |
| largestAtomRingSize | Geometry Plugin Group |
| largestRing | Geometry Plugin Group |
| largestRingSize | Geometry Plugin Group |
| largestRingSystem | Geometry Plugin Group |
| largestRingSystemSize | Geometry Plugin Group |
| logD | Partitioning Plugin Group |
| logDKLOP | Partitioning Plugin Group |
| logDPHYS | Partitioning Plugin Group |
| logDUser | Partitioning Plugin Group |
| logDVG | Partitioning Plugin Group |
| logDWeighted | Partitioning Plugin Group |
| logP | Partitioning Plugin Group |
| logPincrement | Partitioning Plugin Group |
| logPKLOP | Partitioning Plugin Group |
| logPPHYS | Partitioning Plugin Group |
| logPUser | Partitioning Plugin Group |
| logPVG | Partitioning Plugin Group |
| logPWeighted | Partitioning Plugin Group |
| lowestEnergyConformer | Conformation Plugin Group |
| majorMicrospecies | Protonation Plugin Group |
| markushEnumerationCount | Markush Enumeration Plugin |
| markushEnumerations | Markush Enumeration Plugin |
| markushEnumerationsDisplay | Markush Enumeration Plugin |
| mass | - |
| maximalProjectionArea | Geometry Plugin Group |
| maximalProjectionRadius | Geometry Plugin Group |
| microspecies | Protonation Plugin Group |
| microspeciesCount | Protonation Plugin Group |
| microspeciesDistribution | Protonation Plugin Group |
| minimalProjectionArea | Geometry Plugin Group |
| minimalProjectionRadius | Geometry Plugin Group |
| molecularPolarizability | Charge Plugin Group |
| mostStableTautomer | Isomers Plugin Group |
| name | IUPAC Naming Plugin |
| nucleophilicityOrder | Huckel Analysis Plugin |
| nucleophilicLocalizationEnergy | Huckel Analysis Plugin |
| piEnergy | Huckel Analysis Plugin |
| piOrbitalElectronegativity | Charge Plugin Group |
| pKa | Protonation Plugin Group |
| plattIndex | Geometry Plugin Group |
| randicIndex | Geometry Plugin Group |
| randomMarkushEnumerations | Markush Enumeration Plugin |
| randomMarkushEnumerationsDisplay | Markush Enumeration Plugin |
| refractivity | Refractivity Plugin |
| refractivityIncrements | Refractivity Plugin |
| resonant | - |
| resonantCharge | Charge Plugin Group |
| resonantCount | - |
| resonants | - |
| ringAtom | Geometry Plugin Group |
| ringAtomCount | Geometry Plugin Group |
| ringBond | Geometry Plugin Group |
| ringBondCount | Geometry Plugin Group |
| ringCount | Geometry Plugin Group |
| ringCountOfAtom | Geometry Plugin Group |
| ringCountOfSize | Geometry Plugin Group |
| rings | Geometry Plugin Group |
| ringsOfSize | Geometry Plugin Group |
| ringSystemCount | Geometry Plugin Group |
| ringSystemCountOfSize | Geometry Plugin Group |
| ringSystems | Geometry Plugin Group |
| ringSystemsOfSize | Geometry Plugin Group |
| rotatableBond | Geometry Plugin Group |
| rotatableBondCount | Geometry Plugin Group |
| shortestPath | Geometry Plugin Group |
| sigmaOrbitalElectronegativity | Charge Plugin Group |
| smallestAtomRingSize | Geometry Plugin Group |
| smallestRing | Geometry Plugin Group |
| smallestRingSize | Geometry Plugin Group |
| smallestRingSystem | Geometry Plugin Group |
| smallestRingSystemSize | Geometry Plugin Group |
| stereoDoubleBondCount | Geometry Plugin Group |
| stereoisomer | Isomers Plugin Group |
| stereoisomerCount | Isomers Plugin Group |
| stereoisomers | Isomers Plugin Group |
| stericEffectIndex | Geometry Plugin Group |
| stericHindrance | Geometry Plugin Group |
| szegedIndex | Geometry Plugin Group |
| tautomer | Isomers Plugin Group |
| tautomerCount | Isomers Plugin Group |
| tautomers | Isomers Plugin Group |
| tetrahedralStereoisomer | Isomers Plugin Group |
| tetrahedralStereoisomerCount | Isomers Plugin Group |
| tetrahedralStereoisomers | Isomers Plugin Group |
| topanal | Geometry Plugin Group |
| topologicalPolarSurfaceArea | - |
| traditionalName | IUPAC Naming Plugin |
| vanDerWaalsSurfaceArea | Geometry Plugin Group |
| waterAccessibleSurfaceArea | Geometry Plugin Group |
| wienerIndex | Geometry Plugin Group |
| wienerPolarity | Geometry Plugin Group |
| Descriptor | License key names |
|---|---|
| ChemicalFingerprint (or CF) | Molecular Descriptors |
| PharmacophoreFingerprint (or PF) | Molecular Descriptors Pharmacophore Recognition |
| BCUT | Molecular Descriptors |
| HDon | Molecular Descriptors HBDA Plugin |
| HAcc | Molecular Descriptors HBDA Plugin |
| Heavy | Molecular Descriptors |
| LogD | Molecular Descriptors Partitioning Plugin Group |
| LogP | Molecular Descriptors Partitioning Plugin Group |
| Mass | Molecular Descriptors |
| TPSA | Molecular Descriptors |