---
title: "Rcpi Quick Reference Card"
author: "Nan Xiao <<https://nanx.me>>"
date: "`r Sys.Date()`"
output:
  rmarkdown::html_document:
    toc: true
    toc_float: true
    toc_depth: 4
    number_sections: true
    highlight: "textmate"
    css: "custom.css"
vignette: >
  %\VignetteEngine{knitr::rmarkdown}
  %\VignetteIndexEntry{Rcpi Quick Reference Card}
---

# Retrieve Protein Sequence Data from Online Databases

  Function name           Function description
  ----------------------- ---------------------------------------------------------------------------------------
  getProt()               Retrieve protein sequence in FASTA format or PDB format from various online databases
  getFASTAFromUniProt()   Retrieve protein sequence in FASTA format from UniProt
  getFASTAFromKEGG()      Retrieve protein sequence in FASTA format from KEGG
  getPDBFromRCSBPDB()     Retrieve protein sequence in PDB Format from RCSB PDB
  getSeqFromUniProt()     Retrieve protein sequence from UniProt
  getSeqFromKEGG()        Retrieve protein sequence from KEGG
  getSeqFromRCSBPDB()     Retrieve protein sequence from RCSB PDB

  : Table 1: Retrieving protein sequence data from various online databases

# Retrieve Drug Molecular Data from Online Databases

  Function name          Function description
  ---------------------- ---------------------------------------------------------------------------------------
  getDrug()              Retrieve drug molecules in MOL format and SMILES format from various online databases
  getMolFromDrugBank()   Retrieve drug molecules in MOL format from DrugBank
  getMolFromPubChem()    Retrieve drug molecules in MOL format from PubChem
  getMolFromChEMBL()     Retrieve drug molecules in MOL format from ChEMBL
  getMolFromKEGG()       Retrieve drug molecules in MOL format from the KEGG
  getMolFromCAS()        Retrieve drug molecules in InChI format from CAS
  getSmiFromDrugBank()   Retrieve drug molecules in SMILES format from DrugBank
  getSmiFromPubChem()    Retrieve drug molecules in SMILES format from PubChem
  getSmiFromChEMBL()     Retrieve drug molecules in SMILES format from ChEMBL
  getSmiFromKEGG()       Retrieve drug molecules in SMILES format from KEGG

  : Table 2: Retrieving drug molecular data from various online databases

# Calculate Commonly Used Protein Sequence Derived Descriptors

  Function name              Descriptor name                                                                    Descriptor group
  -------------------------- ---------------------------------------------------------------------------------- -------------------------------
  extractProtAAC()           Amino acid composition                                                             Amino acid composition
  extractProtDC()            Dipeptide composition
  extractProtTC()            Tripeptide composition
  extractProtMoreauBroto()   Normalized Moreau-Broto autocorrelation                                            Autocorrelation
  extractProtMoran()         Moran autocorrelation
  extractProtGeary()         Geary autocorrelation
  extractProtCTDC()          Composition                                                                        CTD
  extractProtCTDT()          Transition
  extractProtCTDD()          Distribution
  extractProtCTriad()        Conjoint Triad                                                                     Conjoint Triad
  extractProtSOCN()          Sequence-order-coupling number                                                     Quasi-sequence-order
  extractProtQSO()           Quasi-sequence-order descriptors
  extractProtPAAC()          Pseudo-amino acid composition                                                      Pseudo-amino acid composition
  extractProtAPAAC()         Amphiphilic pseudo-amino acid composition
  AAindex                    AAindex data of 544 physicochemical and biological properties for 20 amino acids   Dataset

  : Table 3: Calculating commonly used protein sequence derived descriptors

# Generate Profile-Based Protein Representations

  Function name              Function description
  -------------------------- ----------------------------------------------------------------------------------------
  extractProtPSSM()          Compute PSSM (Position-Specific Scoring Matrix) for given protein sequence or peptides
  extractProtPSSMFeature()   Profile-based protein representation derived by PSSM
  extractProtPSSMAcc()       Profile-based protein representation derived by PSSM and auto cross covariance (ACC)

  : Table 4: Generating profile-based protein representations

# Generate Scales-Based Descriptors for Proteochemometrics Modeling

  Function name            Descriptor class                                                                                                  Derived by
  ------------------------ ----------------------------------------------------------------------------------------------------------------- -------------------------------
  extractPCMScales()       Generalized scales-based descriptors derived by principal components analysis (PCA)                               Principal components analysis
  extractPCMPropScales()   Generalized scales-based descriptors derived by amino acid properties (AAindex)                                   
  extractPCMDescScales()   Generalized scales-based descriptors derived by 2D and 3D molecular descriptors (Topological, WHIM, VHSE, etc.)   
  extractPCMFAScales()     Generalized scales-based descriptors derived by factor analysis                                                   Factor analysis
  extractPCMMDSScales()    Generalized scales-based descriptors derived by multidimensional scaling (MDS)                                    Multidimensional scaling
  extractPCMBLOSUM()       Generalized BLOSUM and PAM matrix-derived descriptors                                                             Substitution matrix
  acc()                    Auto cross covariance (ACC) for generating scales-based descriptors of the same length                            

  : Table 5: Generating scales-based descriptors for proteochemometrics modeling

# Molecular Descriptor Sets of the 20 Amino Acids for Generating Scales-Based Descriptors

  Dataset name   Dataset description                           Dimensionality   Calculated by
  -------------- --------------------------------------------- ---------------- ---------------------------
  OptAA3d        Optimized 20 amino acids                      –                MOE
  AA2DACOR       2D autocorrelations descriptors               92               Dragon
  AA3DMoRSE      3D-MoRSE descriptors                          160              Dragon
  AAACF          Atom-centred fragments descriptors            6                Dragon
  AABurden       Burden Eigenvalues descriptors                62               Dragon
  AAConn         Connectivity indices descriptors              33               Dragon
  AAConst        Constitutional descriptors                    23               Dragon
  AAEdgeAdj      Edge adjacency indices descriptors            97               Dragon
  AAEigIdx       Eigenvalue-based indices descriptors          44               Dragon
  AAFGC          Functional group counts descriptors           5                Dragon
  AAGeom         Geometrical descriptors                       41               Dragon
  AAGETAWAY      GETAWAY descriptors                           194              Dragon
  AAInfo         Information indices descriptors               47               Dragon
  AAMolProp      Molecular properties descriptors              12               Dragon
  AARandic       Randic molecular profiles descriptors         41               Dragon
  AARDF          RDF descriptors                               82               Dragon
  AATopo         Topological descriptors                       78               Dragon
  AATopoChg      Topological charge indices descriptors        15               Dragon
  AAWalk         Walk and path counts descriptors              40               Dragon
  AAWHIM         WHIM descriptors                              99               Dragon
  AACPSA         CPSA descriptors                              41               Accelrys Discovery Studio
  AADescAll      All the 2D descriptors calculated by Dragon   1171             Dragon
  AAMOE2D        All the 2D descriptors calculated by MOE      148              MOE
  AAMOE3D        All the 3D descriptors calculated by MOE      143              MOE
  AABLOSUM45     BLOSUM45 matrix for 20 amino acids            $20 \times 20$   Biostrings
  AABLOSUM50     BLOSUM50 matrix for 20 amino acids            $20 \times 20$   Biostrings
  AABLOSUM62     BLOSUM62 matrix for 20 amino acids            $20 \times 20$   Biostrings
  AABLOSUM80     BLOSUM80 matrix for 20 amino acids            $20 \times 20$   Biostrings
  AABLOSUM100    BLOSUM100 matrix for 20 amino acids           $20 \times 20$   Biostrings
  AAPAM30        PAM30 matrix for 20 amino acids               $20 \times 20$   Biostrings
  AAPAM40        PAM40 matrix for 20 amino acids               $20 \times 20$   Biostrings
  AAPAM70        PAM70 matrix for 20 amino acids               $20 \times 20$   Biostrings
  AAPAM120       PAM120 matrix for 20 amino acids              $20 \times 20$   Biostrings
  AAPAM250       PAM250 matrix for 20 amino acids              $20 \times 20$   Biostrings

  : Table 6: Pre-calculated molecular descriptor sets of the 20 amino
  acids in for generating scales-based descriptors for proteochemometrics
  modeling.

**Note**: non-informative descriptors (e.g. descriptors with only one value across all the 20 amino acids) in these datasets have been filtered out.

# Molecular Descriptors

  Function name                                Descriptor name
  -------------------------------------------- -----------------------------------------------------------------------------------------------------------------
  extractDrugAIO()                             All the molecular descriptors in the package
  extractDrugALOGP()                           Atom additive logP and molar refractivity values descriptor
  extractDrugAminoAcidCount()                  Number of amino acids
  extractDrugApol()                            Sum of the atomic polarizabilities
  extractDrugAromaticAtomsCount()              Number of aromatic atoms
  extractDrugAromaticBondsCount()              Number of aromatic bonds
  extractDrugAtomCount()                       Number of atom descriptor
  extractDrugAutocorrelationCharge()           Moreau-Broto autocorrelation descriptors using partial charges
  extractDrugAutocorrelationMass()             Moreau-Broto autocorrelation descriptors using atomic weight
  extractDrugAutocorrelationPolarizability()   Moreau-Broto autocorrelation descriptors using polarizability
  extractDrugBCUT()                            BCUT, the eigenvalue based descriptor
  extractDrugBondCount()                       Number of bonds of a certain bond order
  extractDrugBPol()                            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()                        Kier & Hall Chi chain indices of orders 3, 4, 5, 6 and 7
  extractDrugChiCluster()                      Kier & Hall Chi cluster indices of orders 3, 4, 5 and 6
  extractDrugChiPath()                         Kier & Hall Chi path indices of orders 0 to 7
  extractDrugChiPathCluster()                  Kier & Hall Chi path cluster indices of orders 4, 5 and 6
  extractDrugCPSA()                            Descriptors combining surface area and partial charge information
  extractDrugDescOB()                          Molecular descriptors provided by OpenBabel
  extractDrugECI()                             Eccentric connectivity index descriptor
  extractDrugFMF()                             FMF descriptor
  extractDrugFragmentComplexity()              Complexity of a system
  extractDrugGravitationalIndex()              Mass distribution of the molecule
  extractDrugHBondAcceptorCount()              Number of hydrogen bond acceptors
  extractDrugHBondDonorCount()                 Number of hydrogen bond donors
  extractDrugHybridizationRatio()              Molecular complexity in terms of carbon hybridization states
  extractDrugIPMolecularLearning()             Ionization potential
  extractDrugKappaShapeIndices()               Kier & Hall Kappa molecular shape indices
  extractDrugKierHallSmarts()                  Number of occurrences of the E-State fragments
  extractDrugLargestChain()                    Number of atoms in the largest chain
  extractDrugLargestPiSystem()                 Number of atoms in the largest Pi chain
  extractDrugLengthOverBreadth()               Ratio of length to breadth descriptor
  extractDrugLongestAliphaticChain()           Number of atoms in the longest aliphatic chain
  extractDrugMannholdLogP()                    LogP based on the number of carbons and hetero atoms
  extractDrugMDE()                             Molecular Distance Edge (MDE) descriptors for C, N and O
  extractDrugMomentOfInertia()                 Principal moments of inertia and ratios of the principal moments
  extractDrugPetitjeanNumber()                 Petitjean number of a molecule
  extractDrugPetitjeanShapeIndex()             Petitjean shape indices
  extractDrugRotatableBondsCount()             Number of non-rotatable bonds on a molecule
  extractDrugRuleOfFive()                      Number failures of the Lipinski’s Rule Of Five
  extractDrugTPSA()                            Topological Polar Surface Area (TPSA)
  extractDrugVABC()                            Volume of a molecule
  extractDrugVAdjMa()                          Vertex adjacency information of a molecule
  extractDrugWeight()                          Total weight of atoms
  extractDrugWeightedPath()                    Weighted path (Molecular ID)
  extractDrugWHIM()                            Holistic descriptors described by Todeschini et al.
  extractDrugWienerNumbers()                   Wiener path number and wiener polarity number
  extractDrugXLogP()                           Prediction of logP based on the atom-type method called XLogP
  extractDrugZagrebIndex()                     Sum of the squared atom degrees of all heavy atoms

  : Table 7: Molecular descriptors

# Molecular Fingerprints

  Function name                        Fingerprint type
  ------------------------------------ -------------------------------------------------------------------
  extractDrugStandard()                Standard molecular fingerprints (in compact format)
  extractDrugStandardComplete()        Standard molecular fingerprints (in complete format)
  extractDrugExtended()                Extended molecular fingerprints (in compact format)
  extractDrugExtendedComplete()        Extended molecular fingerprints (in complete format)
  extractDrugGraph()                   Graph molecular fingerprints (in compact format)
  extractDrugGraphComplete()           Graph molecular fingerprints (in complete format)
  extractDrugHybridization()           Hybridization molecular fingerprints (in compact format)
  extractDrugHybridizationComplete()   Hybridization molecular fingerprints (in complete format)
  extractDrugMACCS()                   MACCS molecular fingerprints (in compact format)
  extractDrugMACCSComplete()           MACCS molecular fingerprints (in complete format)
  extractDrugEstate()                  E-State molecular fingerprints (in compact format)
  extractDrugEstateComplete()          E-State molecular fingerprints (in complete format)
  extractDrugPubChem()                 PubChem molecular fingerprints (in compact format)
  extractDrugPubChemComplete()         PubChem molecular fingerprints (in complete format)
  extractDrugKR()                      KR (Klekota and Roth) molecular fingerprints (in compact format)
  extractDrugKRComplete()              KR (Klekota and Roth) molecular fingerprints (in complete format)
  extractDrugShortestPath()            Shortest Path molecular fingerprints (in compact format)
  extractDrugShortestPathComplete()    Shortest Path molecular fingerprints (in complete format)
  extractDrugOBFP2()                   FP2 molecular fingerprints
  extractDrugOBFP3()                   FP3 molecular fingerprints
  extractDrugOBFP4()                   FP4 molecular fingerprints
  extractDrugOBMACCS()                 MACCS molecular fingerprints

  : Table 8: Molecular fingerprints

# Protein-Protein and Compound-Protein Interation Descriptors

  Function name   Function description
  --------------- -----------------------------------------------------
  getPPI()        Generating protein-protein interaction descriptors
  getCPI()        Generating compound-protein interaction descriptors

  : Table 9: Protein-protein and compound-protein interation descriptors

# Similarity and Similarity Searching

  Function name         Function description
  --------------------- -------------------------------------------------------------------------------------------------------------------------
  calcDrugFPSim()       Calculate drug molecule similarity derived by molecular fingerprints
  calcDrugMCSSim()      Calculate drug molecule similarity derived by maximum common substructure search
  searchDrug()          Parallelized drug molecule similarity search by molecular fingerprints similarity or maximum common substructure search
  calcTwoProtSeqSim()   Similarity calculation based on sequence alignment for a pair of protein sequences
  calcParProtSeqSim()   Parallellized protein sequence similarity calculation based on sequence alignment
  calcTwoProtGOSim()    Similarity calculation based on Gene Ontology (GO) similarity between two proteins
  calcParProtGOSim()    Protein similarity calculation based on Gene Ontology (GO) similarity

  : Table 10: Similarity and similarity searching

# Protein Sequence Data Manipulation

  Function name   Function description
  --------------- ---------------------------------------------------------------------------
  readFASTA()     Read protein sequences in FASTA format
  readPDB()       Read protein sequences in PDB format
  segProt()       Protein sequence segmentation
  checkProt()     Check if the protein sequence’s amino acid types are the 20 default types

  : Table 11: Protein sequence data manipulation

# Molecular Data Manipulation

  Function name      Function description
  ------------------ ---------------------------------------------------------------------------------------------
  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
  convMolFormat()    Chemical file formats conversion

  : Table 12: Molecular data manipulation
