AA2DACOR | 2D Autocorrelations Descriptors for 20 Amino Acids calculated by Dragon |
AA3DMoRSE | 3D-MoRSE Descriptors for 20 Amino Acids calculated by Dragon |
AAACF | Atom-Centred Fragments Descriptors for 20 Amino Acids calculated by Dragon |
AABLOSUM100 | BLOSUM100 Matrix for 20 Amino Acids |
AABLOSUM45 | BLOSUM45 Matrix for 20 Amino Acids |
AABLOSUM50 | BLOSUM50 Matrix for 20 Amino Acids |
AABLOSUM62 | BLOSUM62 Matrix for 20 Amino Acids |
AABLOSUM80 | BLOSUM80 Matrix for 20 Amino Acids |
AABurden | Burden Eigenvalues Descriptors for 20 Amino Acids calculated by Dragon |
AAConn | Connectivity Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAConst | Constitutional Descriptors for 20 Amino Acids calculated by Dragon |
AACPSA | CPSA Descriptors for 20 Amino Acids calculated by Discovery Studio |
AADescAll | All 2D Descriptors for 20 Amino Acids calculated by Dragon |
AAEdgeAdj | Edge Adjacency Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAEigIdx | Eigenvalue-Based Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAFGC | Functional Group Counts Descriptors for 20 Amino Acids calculated by Dragon |
AAGeom | Geometrical Descriptors for 20 Amino Acids calculated by Dragon |
AAGETAWAY | GETAWAY Descriptors for 20 Amino Acids calculated by Dragon |
AAindex | AAindex Data of 544 Physicochemical and Biological Properties for 20 Amino Acids |
AAInfo | Information Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAMetaInfo | Meta Information for the 20 Amino Acids |
AAMOE2D | 2D Descriptors for 20 Amino Acids calculated by MOE 2011.10 |
AAMOE3D | 3D Descriptors for 20 Amino Acids calculated by MOE 2011.10 |
AAMolProp | Molecular Properties Descriptors for 20 Amino Acids calculated by Dragon |
AAPAM120 | PAM120 Matrix for 20 Amino Acids |
AAPAM250 | PAM250 Matrix for 20 Amino Acids |
AAPAM30 | PAM30 Matrix for 20 Amino Acids |
AAPAM40 | PAM40 Matrix for 20 Amino Acids |
AAPAM70 | PAM70 Matrix for 20 Amino Acids |
AARandic | Randic Molecular Profiles Descriptors for 20 Amino Acids calculated by Dragon |
AARDF | RDF Descriptors for 20 Amino Acids calculated by Dragon |
AATopo | Topological Descriptors for 20 Amino Acids calculated by Dragon |
AATopoChg | Topological Charge Indices Descriptors for 20 Amino Acids calculated by Dragon |
AAWalk | Walk and Path Counts Descriptors for 20 Amino Acids calculated by Dragon |
AAWHIM | WHIM Descriptors for 20 Amino Acids calculated by Dragon |
acc | Auto Cross Covariance (ACC) for Generating Scales-Based Descriptors of the Same Length |
calcDrugFPSim | Calculate Drug Molecule Similarity Derived by Molecular Fingerprints |
calcDrugMCSSim | Calculate Drug Molecule Similarity Derived by Maximum Common Substructure Search |
calcParProtGOSim | Protein Sequence Similarity Calculation based on Gene Ontology (GO) Similarity |
calcParProtSeqSim | Parallellized Protein Sequence Similarity Calculation based on Sequence Alignment |
calcTwoProtGOSim | Protein Similarity Calculation based on Gene Ontology (GO) Similarity |
calcTwoProtSeqSim | Protein Sequence Alignment for Two Protein Sequences |
checkProt | Check if the protein sequence's amino acid types are the 20 default types |
convMolFormat | Chemical File Formats Conversion |
extractDrugAIO | Calculate All Molecular Descriptors in Rcpi at Once |
extractDrugALOGP | Calculate Atom Additive logP and Molar Refractivity Values Descriptor |
extractDrugAminoAcidCount | Calculate the Number of Amino Acids Descriptor |
extractDrugApol | Calculate the Sum of the Atomic Polarizabilities Descriptor |
extractDrugAromaticAtomsCount | Calculate the Number of Aromatic Atoms Descriptor |
extractDrugAromaticBondsCount | Calculate the Number of Aromatic Bonds Descriptor |
extractDrugAtomCount | Calculate the Number of Atom Descriptor |
extractDrugAutocorrelationCharge | Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges |
extractDrugAutocorrelationMass | Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight |
extractDrugAutocorrelationPolarizability | Calculate the Moreau-Broto Autocorrelation Descriptors using Polarizability |
extractDrugBCUT | BCUT - Eigenvalue Based Descriptor |
extractDrugBondCount | Calculate the Descriptor Based on the Number of Bonds of a Certain Bond Order |
extractDrugBPol | 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 | Topological Descriptor Characterizing the Carbon Connectivity in Terms of Hybridization |
extractDrugChiChain | Calculate the Kier and Hall Chi Chain Indices of Orders 3, 4, 5, 6 and 7 |
extractDrugChiCluster | Evaluates the Kier and Hall Chi cluster indices of orders 3, 4, 5 and 6 |
extractDrugChiPath | Calculate the Kier and Hall Chi Path Indices of Orders 0 to 7 |
extractDrugChiPathCluster | Calculate the Kier and Hall Chi Path Cluster Indices of Orders 4, 5 and 6 |
extractDrugCPSA | A Variety of Descriptors Combining Surface Area and Partial Charge Information |
extractDrugDescOB | Calculate Molecular Descriptors Provided by OpenBabel |
extractDrugECI | Calculate the Eccentric Connectivity Index Descriptor |
extractDrugEstate | Calculate the E-State Molecular Fingerprints (in Compact Format) |
extractDrugEstateComplete | Calculate the E-State Molecular Fingerprints (in Complete Format) |
extractDrugExtended | Calculate the Extended Molecular Fingerprints (in Compact Format) |
extractDrugExtendedComplete | Calculate the Extended Molecular Fingerprints (in Complete Format) |
extractDrugFMF | Calculate the FMF Descriptor |
extractDrugFragmentComplexity | Calculate Complexity of a System |
extractDrugGraph | Calculate the Graph Molecular Fingerprints (in Compact Format) |
extractDrugGraphComplete | Calculate the Graph Molecular Fingerprints (in Complete Format) |
extractDrugGravitationalIndex | Descriptor Characterizing the Mass Distribution of the Molecule. |
extractDrugHBondAcceptorCount | Number of Hydrogen Bond Acceptors |
extractDrugHBondDonorCount | Number of Hydrogen Bond Donors |
extractDrugHybridization | Calculate the Hybridization Molecular Fingerprints (in Compact Format) |
extractDrugHybridizationComplete | Calculate the Hybridization Molecular Fingerprints (in Complete Format) |
extractDrugHybridizationRatio | Descriptor that Characterizing Molecular Complexity in Terms of Carbon Hybridization States |
extractDrugIPMolecularLearning | Calculate the Descriptor that Evaluates the Ionization Potential |
extractDrugKappaShapeIndices | Descriptor that Calculates Kier and Hall Kappa Molecular Shape Indices |
extractDrugKierHallSmarts | Descriptor that Counts the Number of Occurrences of the E-State Fragments |
extractDrugKR | Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Compact Format) |
extractDrugKRComplete | Calculate the KR (Klekota and Roth) Molecular Fingerprints (in Complete Format) |
extractDrugLargestChain | Descriptor that Calculates the Number of Atoms in the Largest Chain |
extractDrugLargestPiSystem | Descriptor that Calculates the Number of Atoms in the Largest Pi Chain |
extractDrugLengthOverBreadth | Calculate the Ratio of Length to Breadth Descriptor |
extractDrugLongestAliphaticChain | Descriptor that Calculates the Number of Atoms in the Longest Aliphatic Chain |
extractDrugMACCS | Calculate the MACCS Molecular Fingerprints (in Compact Format) |
extractDrugMACCSComplete | Calculate the MACCS Molecular Fingerprints (in Complete Format) |
extractDrugMannholdLogP | Descriptor that Calculates the LogP Based on a Simple Equation Using the Number of Carbons and Hetero Atoms |
extractDrugMDE | Calculate Molecular Distance Edge (MDE) Descriptors for C, N and O |
extractDrugMomentOfInertia | Descriptor that Calculates the Principal Moments of Inertia and Ratios of the Principal Moments |
extractDrugOBFP2 | Calculate the FP2 Molecular Fingerprints |
extractDrugOBFP3 | Calculate the FP3 Molecular Fingerprints |
extractDrugOBFP4 | Calculate the FP4 Molecular Fingerprints |
extractDrugOBMACCS | Calculate the MACCS Molecular Fingerprints |
extractDrugPetitjeanNumber | Descriptor that Calculates the Petitjean Number of a Molecule |
extractDrugPetitjeanShapeIndex | Descriptor that Calculates the Petitjean Shape Indices |
extractDrugPubChem | Calculate the PubChem Molecular Fingerprints (in Compact Format) |
extractDrugPubChemComplete | Calculate the PubChem Molecular Fingerprints (in Complete Format) |
extractDrugRotatableBondsCount | Descriptor that Calculates the Number of Nonrotatable Bonds on A Molecule |
extractDrugRuleOfFive | Descriptor that Calculates the Number Failures of the Lipinski's Rule Of Five |
extractDrugShortestPath | Calculate the Shortest Path Molecular Fingerprints (in Compact Format) |
extractDrugShortestPathComplete | Calculate the Shortest Path Molecular Fingerprints (in Complete Format) |
extractDrugStandard | Calculate the Standard Molecular Fingerprints (in Compact Format) |
extractDrugStandardComplete | Calculate the Standard Molecular Fingerprints (in Complete Format) |
extractDrugTPSA | Descriptor of Topological Polar Surface Area Based on Fragment Contributions (TPSA) |
extractDrugVABC | Descriptor that Calculates the Volume of A Molecule |
extractDrugVAdjMa | Descriptor that Calculates the Vertex Adjacency Information of A Molecule |
extractDrugWeight | Descriptor that Calculates the Total Weight of Atoms |
extractDrugWeightedPath | Descriptor that Calculates the Weighted Path (Molecular ID) |
extractDrugWHIM | Calculate Holistic Descriptors Described by Todeschini et al. |
extractDrugWienerNumbers | Descriptor that Calculates Wiener Path Number and Wiener Polarity Number |
extractDrugXLogP | Descriptor that Calculates the Prediction of logP Based on the Atom-Type Method Called XLogP |
extractDrugZagrebIndex | Descriptor that Calculates the Sum of the Squared Atom Degrees of All Heavy Atoms |
extractPCMBLOSUM | Generalized BLOSUM and PAM Matrix-Derived Descriptors |
extractPCMDescScales | Scales-Based Descriptors with 20+ classes of Molecular Descriptors |
extractPCMFAScales | Generalized Scales-Based Descriptors derived by Factor Analysis |
extractPCMMDSScales | Generalized Scales-Based Descriptors derived by Multidimensional Scaling |
extractPCMPropScales | Generalized AA-Properties Based Scales Descriptors |
extractPCMScales | Generalized Scales-Based Descriptors derived by Principal Components Analysis |
extractProtAAC | Amino Acid Composition Descriptor |
extractProtAPAAC | Amphiphilic Pseudo Amino Acid Composition Descriptor |
extractProtCTDC | CTD Descriptors - Composition |
extractProtCTDD | CTD Descriptors - Distribution |
extractProtCTDT | CTD Descriptors - Transition |
extractProtCTriad | Conjoint Triad Descriptor |
extractProtDC | Dipeptide Composition Descriptor |
extractProtGeary | Geary Autocorrelation Descriptor |
extractProtMoran | Moran Autocorrelation Descriptor |
extractProtMoreauBroto | Normalized Moreau-Broto Autocorrelation Descriptor |
extractProtPAAC | Pseudo Amino Acid Composition Descriptor |
extractProtPSSM | Compute PSSM (Position-Specific Scoring Matrix) for given protein sequence |
extractProtPSSMAcc | Profile-based protein representation derived by PSSM (Position-Specific Scoring Matrix) and auto cross covariance |
extractProtPSSMFeature | Profile-based protein representation derived by PSSM (Position-Specific Scoring Matrix) |
extractProtQSO | Quasi-Sequence-Order (QSO) Descriptor |
extractProtSOCN | Sequence-Order-Coupling Numbers |
extractProtTC | Tripeptide Composition Descriptor |
getCPI | Generating Compound-Protein Interaction Descriptors |
getDrug | Retrieve Drug Molecules in MOL and SMILES Format from Databases |
getFASTAFromKEGG | Retrieve Protein Sequence in FASTA Format from the KEGG Database |
getFASTAFromUniProt | Retrieve Protein Sequence in FASTA Format from the UniProt Database |
getMolFromCAS | Retrieve Drug Molecules in InChI Format from the CAS Database |
getMolFromChEMBL | Retrieve Drug Molecules in MOL Format from the ChEMBL Database |
getMolFromDrugBank | Retrieve Drug Molecules in MOL Format from the DrugBank Database |
getMolFromKEGG | Retrieve Drug Molecules in MOL Format from the KEGG Database |
getMolFromPubChem | Retrieve Drug Molecules in MOL Format from the PubChem Database |
getPDBFromRCSBPDB | Retrieve Protein Sequence in PDB Format from RCSB PDB |
getPPI | Generating Protein-Protein Interaction Descriptors |
getProt | Retrieve Protein Sequence in various Formats from Databases |
getSeqFromKEGG | Retrieve Protein Sequence from the KEGG Database |
getSeqFromRCSBPDB | Retrieve Protein Sequence from RCSB PDB |
getSeqFromUniProt | Retrieve Protein Sequence from the UniProt Database |
getSmiFromChEMBL | Retrieve Drug Molecules in SMILES Format from the ChEMBL Database |
getSmiFromDrugBank | Retrieve Drug Molecules in SMILES Format from the DrugBank Database |
getSmiFromKEGG | Retrieve Drug Molecules in SMILES Format from the KEGG Database |
getSmiFromPubChem | Retrieve Drug Molecules in SMILES Format from the PubChem Database |
OptAA3d | OptAA3d.sdf - 20 Amino Acids Optimized with MOE 2011.10 (Semiempirical AM1) |
readFASTA | Read Protein Sequences in FASTA Format |
readMolFromSDF | Read Molecules from SDF Files and Return Parsed Java Molecular Object |
readMolFromSmi | Read Molecules from SMILES Files and Return Parsed Java Molecular Object or Plain Text List |
readPDB | Read Protein Sequences in PDB Format |
searchDrug | Parallelized Drug Molecule Similarity Search by Molecular Fingerprints Similarity or Maximum Common Substructure Search |
segProt | Protein Sequence Segmentation |