Molecular Descriptor Sets for Generating Scales-Based Descriptors
Molecular descriptor sets of the 20 amino acids for generating scales-based descriptors.
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OptAA3d
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OptAA3d.sdf - 20 Amino Acids Optimized with MOE 2011.10 (Semiempirical AM1) |
AAMetaInfo
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Meta Information for the 20 Amino Acids |
AA2DACOR
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2D Autocorrelations Descriptors for 20 Amino Acids calculated by Dragon |
AA3DMoRSE
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3D-MoRSE Descriptors for 20 Amino Acids calculated by Dragon |
AAACF
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Atom-Centred Fragments Descriptors for 20 Amino Acids calculated by Dragon |
AABurden
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Burden Eigenvalues Descriptors for 20 Amino Acids calculated by Dragon |
AAConn
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Connectivity Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAConst
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Constitutional Descriptors for 20 Amino Acids calculated by Dragon |
AAEdgeAdj
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Edge Adjacency Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAEigIdx
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Eigenvalue-Based Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAFGC
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Functional Group Counts Descriptors for 20 Amino Acids calculated by Dragon |
AAGeom
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Geometrical Descriptors for 20 Amino Acids calculated by Dragon |
AAGETAWAY
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GETAWAY Descriptors for 20 Amino Acids calculated by Dragon |
AAInfo
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Information Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAMolProp
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Molecular Properties Descriptors for 20 Amino Acids calculated by Dragon |
AARandic
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Randic Molecular Profiles Descriptors for 20 Amino Acids calculated by Dragon |
AARDF
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RDF Descriptors for 20 Amino Acids calculated by Dragon |
AATopo
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Topological Descriptors for 20 Amino Acids calculated by Dragon |
AATopoChg
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Topological Charge Indices Descriptors for 20 Amino Acids
calculated by Dragon |
AAWalk
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Walk and Path Counts Descriptors for 20 Amino Acids calculated by Dragon |
AAWHIM
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WHIM Descriptors for 20 Amino Acids calculated by Dragon |
AACPSA
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CPSA Descriptors for 20 Amino Acids calculated by Discovery Studio |
AADescAll
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All 2D Descriptors for 20 Amino Acids calculated by Dragon |
AAMOE2D
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2D Descriptors for 20 Amino Acids calculated by MOE 2011.10 |
AAMOE3D
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3D Descriptors for 20 Amino Acids calculated by MOE 2011.10 |
AABLOSUM45
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BLOSUM45 Matrix for 20 Amino Acids |
AABLOSUM50
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BLOSUM50 Matrix for 20 Amino Acids |
AABLOSUM62
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BLOSUM62 Matrix for 20 Amino Acids |
AABLOSUM80
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BLOSUM80 Matrix for 20 Amino Acids |
AABLOSUM100
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BLOSUM100 Matrix for 20 Amino Acids |
AAPAM30
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PAM30 Matrix for 20 Amino Acids |
AAPAM40
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PAM40 Matrix for 20 Amino Acids |
AAPAM70
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PAM70 Matrix for 20 Amino Acids |
AAPAM120
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PAM120 Matrix for 20 Amino Acids |
AAPAM250
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PAM250 Matrix for 20 Amino Acids |
Molecular Descriptors
Functions for computing commonly used molecular descriptors.
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extractDrugAIO()
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Calculate All Molecular Descriptors in Rcpi at Once |
extractDrugALOGP()
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Calculate Atom Additive logP and Molar Refractivity Values Descriptor |
extractDrugAminoAcidCount()
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Calculate the Number of Amino Acids Descriptor |
extractDrugApol()
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Calculate the Sum of the Atomic Polarizabilities Descriptor |
extractDrugAromaticAtomsCount()
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Calculate the Number of Aromatic Atoms Descriptor |
extractDrugAromaticBondsCount()
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Calculate the Number of Aromatic Bonds Descriptor |
extractDrugAtomCount()
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Calculate the Number of Atom Descriptor |
extractDrugAutocorrelationCharge()
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Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges |
extractDrugAutocorrelationMass()
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Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight |
extractDrugAutocorrelationPolarizability()
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Calculate the Moreau-Broto Autocorrelation Descriptors using Polarizability |
extractDrugBCUT()
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BCUT -- Eigenvalue Based Descriptor |
extractDrugBondCount()
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Calculate the Descriptor Based on the Number of Bonds of a
Certain Bond Order |
extractDrugBPol()
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Calculate the Descriptor that Describes the Sum of the Absolute
Value of the Difference between Atomic Polarizabilities of
All Bonded Atoms in the Molecule |
extractDrugCarbonTypes()
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Topological Descriptor Characterizing the Carbon Connectivity
in Terms of Hybridization |
extractDrugChiChain()
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Calculate the Kier and Hall Chi Chain Indices of Orders 3, 4, 5, 6 and 7 |
extractDrugChiCluster()
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Evaluates the Kier and Hall Chi cluster indices of orders 3, 4, 5 and 6 |
extractDrugChiPath()
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Calculate the Kier and Hall Chi Path Indices of Orders 0 to 7 |
extractDrugChiPathCluster()
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Calculate the Kier and Hall Chi Path Cluster Indices of Orders 4, 5 and 6 |
extractDrugCPSA()
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A Variety of Descriptors Combining Surface Area and Partial Charge Information |
extractDrugDescOB()
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Calculate Molecular Descriptors Provided by OpenBabel |
extractDrugECI()
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Calculate the Eccentric Connectivity Index Descriptor |
extractDrugFMF()
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Calculate the FMF Descriptor |
extractDrugFragmentComplexity()
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Calculate Complexity of a System |
extractDrugGravitationalIndex()
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Descriptor Characterizing the Mass Distribution of the Molecule. |
extractDrugHBondAcceptorCount()
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Number of Hydrogen Bond Acceptors |
extractDrugHBondDonorCount()
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Number of Hydrogen Bond Donors |
extractDrugHybridizationRatio()
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Descriptor that Characterizing Molecular Complexity
in Terms of Carbon Hybridization States |
extractDrugIPMolecularLearning()
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Calculate the Descriptor that Evaluates the Ionization Potential |
extractDrugKappaShapeIndices()
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Descriptor that Calculates Kier and Hall Kappa Molecular Shape Indices |
extractDrugKierHallSmarts()
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Descriptor that Counts the Number of Occurrences of the E-State Fragments |
extractDrugLargestChain()
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Descriptor that Calculates the Number of Atoms in the Largest Chain |
extractDrugLargestPiSystem()
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Descriptor that Calculates the Number of Atoms in the Largest Pi Chain |
extractDrugLengthOverBreadth()
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Calculate the Ratio of Length to Breadth Descriptor |
extractDrugLongestAliphaticChain()
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Descriptor that Calculates the Number of Atoms in the Longest Aliphatic Chain |
extractDrugMannholdLogP()
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Descriptor that Calculates the LogP Based on a Simple Equation
Using the Number of Carbons and Hetero Atoms |
extractDrugMDE()
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Calculate Molecular Distance Edge (MDE) Descriptors for C, N and O |
extractDrugMomentOfInertia()
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Descriptor that Calculates the Principal Moments of
Inertia and Ratios of the Principal Moments |
extractDrugPetitjeanNumber()
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Descriptor that Calculates the Petitjean Number of a Molecule |
extractDrugPetitjeanShapeIndex()
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Descriptor that Calculates the Petitjean Shape Indices |
extractDrugRotatableBondsCount()
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Descriptor that Calculates the Number of Nonrotatable Bonds on A Molecule |
extractDrugRuleOfFive()
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Descriptor that Calculates the Number Failures of the Lipinski's Rule Of Five |
extractDrugTPSA()
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Descriptor of Topological Polar Surface Area Based on
Fragment Contributions (TPSA) |
extractDrugVABC()
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Descriptor that Calculates the Volume of A Molecule |
extractDrugVAdjMa()
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Descriptor that Calculates the Vertex Adjacency Information of A Molecule |
extractDrugWeight()
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Descriptor that Calculates the Total Weight of Atoms |
extractDrugWeightedPath()
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Descriptor that Calculates the Weighted Path (Molecular ID) |
extractDrugWHIM()
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Calculate Holistic Descriptors Described by Todeschini et al. |
extractDrugWienerNumbers()
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Descriptor that Calculates Wiener Path Number and Wiener Polarity Number |
extractDrugXLogP()
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Descriptor that Calculates the Prediction of logP
Based on the Atom-Type Method Called XLogP |
extractDrugZagrebIndex()
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Descriptor that Calculates the Sum of the Squared Atom Degrees
of All Heavy Atoms |
Molecular Fingerprints
Functions for computing commonly used molecular fingerprints.
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extractDrugStandard()
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Calculate the Standard Molecular Fingerprints (in Compact Format) |
extractDrugStandardComplete()
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Calculate the Standard Molecular Fingerprints (in Complete Format) |
extractDrugExtended()
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Calculate the Extended Molecular Fingerprints (in Compact Format) |
extractDrugExtendedComplete()
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Calculate the Extended Molecular Fingerprints (in Complete Format) |
extractDrugGraph()
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Calculate the Graph Molecular Fingerprints (in Compact Format) |
extractDrugGraphComplete()
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Calculate the Graph Molecular Fingerprints (in Complete Format) |
extractDrugHybridization()
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Calculate the Hybridization Molecular Fingerprints (in Compact Format) |
extractDrugHybridizationComplete()
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Calculate the Hybridization Molecular Fingerprints (in Complete Format) |
extractDrugMACCS()
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Calculate the MACCS Molecular Fingerprints (in Compact Format) |
extractDrugMACCSComplete()
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Calculate the MACCS Molecular Fingerprints (in Complete Format) |
extractDrugEstate()
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Calculate the E-State Molecular Fingerprints (in Compact Format) |
extractDrugEstateComplete()
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Calculate the E-State Molecular Fingerprints (in Complete Format) |
extractDrugPubChem()
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Calculate the PubChem Molecular Fingerprints (in Compact Format) |
extractDrugPubChemComplete()
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Calculate the PubChem Molecular Fingerprints (in Complete Format) |
extractDrugKR()
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Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Compact Format) |
extractDrugKRComplete()
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Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format) |
extractDrugShortestPath()
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Calculate the Shortest Path Molecular Fingerprints (in Compact Format) |
extractDrugShortestPathComplete()
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Calculate the Shortest Path Molecular Fingerprints (in Complete Format) |
extractDrugOBFP2()
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Calculate the FP2 Molecular Fingerprints |
extractDrugOBFP3()
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Calculate the FP3 Molecular Fingerprints |
extractDrugOBFP4()
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Calculate the FP4 Molecular Fingerprints |
extractDrugOBMACCS()
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Calculate the MACCS Molecular Fingerprints |