Files in Rcpi
Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

NEWS
LICENSE
DESCRIPTION
README.md
NAMESPACE
inst/CITATION
inst/vignettedata/FDAMDD.smi
inst/vignettedata/mitochondrion.fasta
inst/vignettedata/RI.csv
inst/vignettedata/RI.smi
inst/vignettedata/GPCR.csv
inst/vignettedata/extracell.fasta
inst/vignettedata/FDAMDD.csv
inst/unitTests/test_checkProt.R inst/unitTests/test_extractDrugRuleOfFive.R inst/unitTests/test_getCPI.R inst/unitTests/test_extractDrugECI.R inst/unitTests/test_extractDrugXLogP.R inst/unitTests/test_extractDrugALOGP.R inst/unitTests/test_extractPCMBLOSUM.R inst/unitTests/test_getPPI.R inst/unitTests/test_acc.R inst/unitTests/test_extractProtAAC.R inst/unitTests/test_extractDrugTPSA.R inst/doc/Rcpi-quickref.Rmd inst/doc/Rcpi.Rmd
inst/doc/Rcpi.html
inst/doc/Rcpi.R
inst/doc/Rcpi-quickref.html
inst/sysdata/Grantham.csv
inst/sysdata/CTIndex.rda
inst/sysdata/OptAA3d.sdf
inst/sysdata/Schneider-Wrede.csv
inst/sysdata/CTDict.rda
inst/sysdata/AAidx.csv
inst/sysdata/TCDict.rda
inst/compseq/DB00860.sdf
inst/compseq/tyrphostin.sdf
inst/compseq/DB00859.sdf
inst/compseq/DB00530.sdf
inst/protseq/4HHB.pdb
inst/protseq/P10323.fasta
inst/protseq/Plasminogen.fasta
inst/protseq/P20160.fasta
inst/protseq/Q9NZP8.fasta
inst/protseq/P08218.fasta
inst/protseq/P00750.fasta
vignettes/Rcpi-quickref.Rmd
vignettes/Rcpi.css
vignettes/Rcpi.Rmd
vignettes/bioinformatics.csl
vignettes/Rcpi.bib
vignettes/figures/ex5-1.png
vignettes/figures/ex6-2.png
vignettes/figures/ex1-1.png
vignettes/figures/ex3-1.png
vignettes/figures/ex4-1.png
vignettes/figures/ex2-2.png
vignettes/figures/ex6-1.png
vignettes/figures/ex2-1.png
R/401-extractProtAAC.R R/337-extractDrugMomentOfInertia.R R/406-extractProtGeary.R R/602-getPPI.R R/346-extractDrugWeight.R R/329-extractDrugKappaShapeIndices.R R/322-extractDrugFMF.R R/203-getProtRCSBPDB.R R/411-extractProtSOCN.R R/307-extractDrugAtomCount.R R/104-getDrugKEGG.R R/340-extractDrugRotatableBondsCount.R R/418-extractPCMFAScales.R R/319-extractDrugChiPathCluster.R R/105-getDrugDrugBank.R R/326-extractDrugHBondDonorCount.R R/508-acc.R R/383-extractDrugOBMACCS.R R/377-extractDrugPubChem.R R/327-extractDrugHybridizationRatio.R R/507-segProt.R R/503-readMolFromSDF.R R/350-extractDrugZagrebIndex.R R/701-calcDrugFPSim.R R/339-extractDrugPetitjeanShapeIndex.R R/413-extractProtPAAC.R R/101-getDrugPubChem.R R/349-extractDrugXLogP.R R/320-extractDrugChiPath.R R/335-extractDrugMDE.R R/421-extractProtPSSM.R R/301-extractDrugALOGP.R R/382-extractDrugOBFP4.R R/Rcpi-datalist.R R/342-extractDrugTPSA.R R/331-extractDrugLargestChain.R R/333-extractDrugLengthOverBreadth.R R/001-Rcpi-package.R R/317-extractDrugChiChain.R R/345-extractDrugWHIM.R R/375-extractDrugMACCS.R R/414-extractProtAPAAC.R R/302-extractDrugApol.R R/403-extractProtTC.R R/305-extractDrugAromaticAtomsCount.R R/204-getProt.R R/102-getDrugChEMBL.R R/316-extractDrugCarbonTypes.R R/330-extractDrugKierHallSmarts.R R/410-extractProtCTriad.R R/703-calcProtGOSim.R R/343-extractDrugVABC.R R/304-extractDrugAminoAcidCount.R R/415-extractPCMScales.R R/506-checkProt.R R/504-readMolFromSmi.R R/311-extractDrugBCUT.R R/419-extractPCMMDSScales.R R/323-extractDrugFragmentComplexity.R R/348-extractDrugWienerNumbers.R R/417-extractPCMPropScales.R R/702-calcDrugMCSSim.R R/308-extractDrugAutocorrelationCharge.R R/347-extractDrugWeightedPath.R R/501-readFASTA.R R/405-extractProtMoran.R R/341-extractDrugRuleOfFive.R R/384-extractDrugDescOB.R R/314-extractDrugBondCount.R R/423-extractProtPSSMAcc.R R/502-readPDB.R R/338-extractDrugPetitjeanNumber.R R/321-extractDrugECI.R R/328-extractDrugIPMolecularLearning.R R/324-extractDrugGravitationalIndex.R R/201-getProtUniProt.R R/106-getDrug.R R/402-extractProtDC.R R/202-getProtKEGG.R R/300-extractDrugAIO.R R/380-extractDrugOBFP2.R R/376-extractDrugEstate.R R/315-extractDrugCPSA.R R/374-extractDrugHybridization.R R/103-getDrugCAS.R R/704-calcProtSeqSim.R R/409-extractProtCTDD.R R/318-extractDrugChiCluster.R R/378-extractDrugKR.R R/379-extractDrugShortestPath.R R/505-convMolFormat.R R/381-extractDrugOBFP3.R R/306-extractDrugAromaticBondsCount.R R/412-extractProtQSO.R R/407-extractProtCTDC.R R/601-getCPI.R R/371-extractDrugStandard.R R/372-extractDrugExtended.R R/705-searchDrug.R R/332-extractDrugLargestPiSystem.R R/344-extractDrugVAdjMa.R R/334-extractDrugLongestAliphaticChain.R R/325-extractDrugHBondAcceptorCount.R R/336-extractDrugMannholdLogP.R R/312-extractDrugBPol.R R/404-extractProtMoreauBroto.R R/408-extractProtCTDT.R R/416-extractPCMDescScales.R R/373-extractDrugGraph.R R/309-extractDrugAutocorrelationMass.R R/310-extractDrugAutocorrelationPolarizability.R R/420-extractPCMBLOSUM.R R/422-extractProtPSSMFeature.R man/extractPCMFAScales.Rd man/AAWHIM.Rd man/extractDrugLargestPiSystem.Rd man/extractDrugLongestAliphaticChain.Rd man/AAPAM120.Rd man/segProt.Rd man/extractDrugChiPathCluster.Rd man/extractProtCTDT.Rd man/AABurden.Rd man/extractProtMoreauBroto.Rd man/extractDrugCPSA.Rd man/extractDrugHybridizationRatio.Rd man/AAGETAWAY.Rd man/extractPCMDescScales.Rd man/extractDrugKappaShapeIndices.Rd man/convMolFormat.Rd man/extractProtDC.Rd man/extractProtGeary.Rd man/extractProtCTDC.Rd man/readFASTA.Rd man/extractDrugZagrebIndex.Rd man/extractDrugMACCSComplete.Rd man/getProt.Rd man/extractProtMoran.Rd man/AATopoChg.Rd man/extractDrugWeight.Rd man/extractDrugXLogP.Rd man/extractDrugAromaticAtomsCount.Rd man/AABLOSUM62.Rd man/AAACF.Rd man/calcTwoProtSeqSim.Rd man/AAMolProp.Rd man/calcParProtGOSim.Rd man/extractDrugOBFP2.Rd man/getMolFromChEMBL.Rd man/extractDrugEstateComplete.Rd man/getMolFromPubChem.Rd man/searchDrug.Rd man/extractDrugVAdjMa.Rd man/extractDrugBondCount.Rd man/extractDrugAutocorrelationMass.Rd man/extractDrugWeightedPath.Rd man/AAPAM250.Rd man/AACPSA.Rd man/extractDrugHBondDonorCount.Rd man/extractDrugAromaticBondsCount.Rd man/Rcpi-package.Rd man/AATopo.Rd man/OptAA3d.Rd man/extractProtPSSM.Rd man/getMolFromKEGG.Rd man/AAFGC.Rd man/AADescAll.Rd man/getPDBFromRCSBPDB.Rd man/AAEdgeAdj.Rd man/extractDrugPubChem.Rd man/extractDrugEstate.Rd man/AAMOE3D.Rd man/extractProtTC.Rd man/extractDrugCarbonTypes.Rd man/extractDrugOBFP3.Rd man/extractProtQSO.Rd man/AA3DMoRSE.Rd man/extractDrugKR.Rd man/extractDrugKierHallSmarts.Rd man/extractPCMScales.Rd man/readMolFromSmi.Rd man/readPDB.Rd man/extractDrugIPMolecularLearning.Rd man/getDrug.Rd man/extractDrugAutocorrelationPolarizability.Rd man/AAPAM70.Rd man/extractDrugDescOB.Rd man/getSmiFromChEMBL.Rd man/extractDrugHBondAcceptorCount.Rd man/getPPI.Rd man/getSmiFromKEGG.Rd man/getSmiFromPubChem.Rd man/getMolFromCAS.Rd man/extractDrugPetitjeanNumber.Rd man/AABLOSUM100.Rd man/AABLOSUM50.Rd man/AAMOE2D.Rd man/extractDrugOBMACCS.Rd man/extractDrugBCUT.Rd man/AAConst.Rd man/calcDrugMCSSim.Rd man/extractDrugLengthOverBreadth.Rd man/extractDrugWienerNumbers.Rd man/extractDrugStandard.Rd man/getFASTAFromKEGG.Rd man/extractDrugMACCS.Rd man/extractDrugStandardComplete.Rd man/extractPCMPropScales.Rd man/extractDrugTPSA.Rd man/extractDrugMomentOfInertia.Rd man/AAGeom.Rd man/getSmiFromDrugBank.Rd man/extractProtAAC.Rd man/extractDrugFMF.Rd man/extractProtPSSMFeature.Rd man/extractDrugShortestPathComplete.Rd man/extractDrugAminoAcidCount.Rd man/extractDrugRuleOfFive.Rd man/extractDrugExtended.Rd man/AAPAM30.Rd man/calcTwoProtGOSim.Rd man/AABLOSUM45.Rd man/extractDrugChiChain.Rd man/extractProtCTDD.Rd man/getFASTAFromUniProt.Rd man/getMolFromDrugBank.Rd man/acc.Rd man/extractDrugRotatableBondsCount.Rd man/extractDrugMDE.Rd man/getSeqFromKEGG.Rd man/calcDrugFPSim.Rd man/AAindex.Rd man/extractDrugKRComplete.Rd man/extractProtAPAAC.Rd man/extractProtPAAC.Rd man/extractDrugAtomCount.Rd man/checkProt.Rd man/extractDrugGraph.Rd man/extractDrugFragmentComplexity.Rd man/extractDrugBPol.Rd man/AABLOSUM80.Rd man/extractDrugOBFP4.Rd man/getCPI.Rd man/extractDrugECI.Rd man/extractPCMBLOSUM.Rd man/extractDrugPetitjeanShapeIndex.Rd man/extractDrugPubChemComplete.Rd man/extractDrugGravitationalIndex.Rd man/AA2DACOR.Rd man/extractDrugHybridization.Rd man/AAWalk.Rd man/AARDF.Rd man/extractProtCTriad.Rd man/extractDrugHybridizationComplete.Rd man/AAMetaInfo.Rd man/extractDrugApol.Rd man/extractDrugLargestChain.Rd man/extractDrugVABC.Rd man/extractDrugGraphComplete.Rd man/extractDrugMannholdLogP.Rd man/AARandic.Rd man/AAInfo.Rd man/extractDrugWHIM.Rd man/extractProtPSSMAcc.Rd man/extractProtSOCN.Rd man/extractPCMMDSScales.Rd man/getSeqFromUniProt.Rd man/AAConn.Rd man/getSeqFromRCSBPDB.Rd man/extractDrugChiCluster.Rd man/extractDrugShortestPath.Rd man/calcParProtSeqSim.Rd man/extractDrugALOGP.Rd man/readMolFromSDF.Rd man/extractDrugExtendedComplete.Rd man/extractDrugAutocorrelationCharge.Rd man/AAEigIdx.Rd man/extractDrugChiPath.Rd man/AAPAM40.Rd man/extractDrugAIO.Rd
build/vignette.rds
tests/runTests.R
docs/pkgdown.css
docs/authors.html
docs/pkgdown.yml
docs/index.html
docs/pkgdown.js
docs/docsearch.css
docs/CONDUCT.html
docs/link.svg
docs/LICENSE-text.html
docs/CONTRIBUTING.html
docs/docsearch.js
docs/news/index.html
docs/reference/AAPAM120.html
docs/reference/AAPAM30.html
docs/reference/getMolFromDrugBank.html
docs/reference/readFASTA.html
docs/reference/AAPAM40.html
docs/reference/extractProtPSSMAcc.html
docs/reference/extractDrugMomentOfInertia.html
docs/reference/getSmiFromPubChem.html
docs/reference/extractDrugStandard.html
docs/reference/AAWHIM.html
docs/reference/getDrug.html
docs/reference/extractDrugMACCSComplete.html
docs/reference/extractDrugECI.html
docs/reference/getMolFromKEGG.html
docs/reference/extractDrugOBMACCS.html
docs/reference/AAGETAWAY.html
docs/reference/extractDrugWeightedPath.html
docs/reference/extractDrugHybridization.html
docs/reference/extractProtTC.html
docs/reference/extractPCMFAScales.html
docs/reference/extractDrugPetitjeanNumber.html
docs/reference/AAWalk.html
docs/reference/getSeqFromRCSBPDB.html
docs/reference/extractProtAPAAC.html
docs/reference/extractDrugWeight.html
docs/reference/extractDrugBCUT.html
docs/reference/extractDrugChiPathCluster.html
docs/reference/extractDrugCarbonTypes.html
docs/reference/extractDrugExtended.html
docs/reference/extractDrugGraph.html
docs/reference/getSeqFromKEGG.html
docs/reference/extractDrugAutocorrelationPolarizability.html
docs/reference/extractDrugPetitjeanShapeIndex.html
docs/reference/extractPCMScales.html
docs/reference/extractDrugKR.html
docs/reference/extractPCMDescScales.html
docs/reference/extractDrugOBFP3.html
docs/reference/extractDrugOBFP4.html
docs/reference/extractDrugIPMolecularLearning.html
docs/reference/AABLOSUM62.html
docs/reference/extractPCMPropScales.html
docs/reference/extractDrugEstate.html
docs/reference/extractDrugMannholdLogP.html
docs/reference/extractDrugALOGP.html
docs/reference/AABurden.html
docs/reference/extractDrugAromaticAtomsCount.html
docs/reference/extractDrugPubChemComplete.html
docs/reference/AAEigIdx.html
docs/reference/extractDrugVAdjMa.html
docs/reference/extractProtAAC.html
docs/reference/getSmiFromDrugBank.html
docs/reference/extractProtCTriad.html
docs/reference/getSeqFromUniProt.html
docs/reference/AAMOE2D.html
docs/reference/extractDrugAIO.html
docs/reference/AARandic.html
docs/reference/AAGeom.html
docs/reference/extractDrugShortestPathComplete.html
docs/reference/convMolFormat.html
docs/reference/AADescAll.html
docs/reference/calcDrugFPSim.html
docs/reference/index.html
docs/reference/getMolFromChEMBL.html
docs/reference/OptAA3d.html
docs/reference/getCPI.html
docs/reference/AABLOSUM50.html
docs/reference/extractDrugFMF.html
docs/reference/extractDrugWienerNumbers.html
docs/reference/extractDrugChiPath.html
docs/reference/extractDrugMACCS.html
docs/reference/AAMolProp.html
docs/reference/extractDrugApol.html
docs/reference/extractProtCTDD.html
docs/reference/getSmiFromChEMBL.html
docs/reference/extractProtMoreauBroto.html
docs/reference/extractDrugHBondDonorCount.html
docs/reference/extractDrugAutocorrelationMass.html
docs/reference/AATopoChg.html
docs/reference/extractDrugMDE.html
docs/reference/extractProtDC.html
docs/reference/AAMOE3D.html
docs/reference/extractDrugCPSA.html
docs/reference/AAConst.html
docs/reference/extractDrugXLogP.html
docs/reference/Rcpi-package.html
docs/reference/AA3DMoRSE.html
docs/reference/AAMetaInfo.html
docs/reference/segProt.html
docs/reference/getFASTAFromKEGG.html
docs/reference/extractDrugHBondAcceptorCount.html
docs/reference/extractProtGeary.html
docs/reference/extractDrugLongestAliphaticChain.html
docs/reference/extractProtCTDT.html
docs/reference/extractProtPSSM.html
docs/reference/extractPCMBLOSUM.html
docs/reference/readMolFromSmi.html
docs/reference/extractProtQSO.html
docs/reference/extractDrugVABC.html
docs/reference/AAPAM70.html
docs/reference/getPDBFromRCSBPDB.html
docs/reference/extractPCMMDSScales.html
docs/reference/extractDrugBPol.html
docs/reference/AAConn.html
docs/reference/calcParProtSeqSim.html
docs/reference/extractDrugKappaShapeIndices.html
docs/reference/extractDrugHybridizationRatio.html
docs/reference/AAInfo.html
docs/reference/extractDrugAutocorrelationCharge.html
docs/reference/extractDrugEstateComplete.html
docs/reference/extractDrugPubChem.html
docs/reference/AABLOSUM100.html
docs/reference/readMolFromSDF.html
docs/reference/extractDrugGraphComplete.html
docs/reference/calcTwoProtGOSim.html
docs/reference/extractDrugRuleOfFive.html
docs/reference/extractDrugBondCount.html
docs/reference/AAACF.html
docs/reference/extractProtPAAC.html
docs/reference/extractDrugTPSA.html
docs/reference/getProt.html
docs/reference/extractDrugLargestChain.html
docs/reference/extractDrugZagrebIndex.html
docs/reference/extractDrugKierHallSmarts.html
docs/reference/extractDrugShortestPath.html
docs/reference/extractProtMoran.html
docs/reference/extractDrugKRComplete.html
docs/reference/extractDrugWHIM.html
docs/reference/AAFGC.html
docs/reference/getMolFromCAS.html
docs/reference/readPDB.html
docs/reference/extractDrugFragmentComplexity.html
docs/reference/extractDrugLengthOverBreadth.html
docs/reference/AARDF.html
docs/reference/extractDrugAminoAcidCount.html
docs/reference/calcTwoProtSeqSim.html
docs/reference/searchDrug.html
docs/reference/checkProt.html
docs/reference/AATopo.html
docs/reference/extractDrugOBFP2.html
docs/reference/extractDrugHybridizationComplete.html
docs/reference/getFASTAFromUniProt.html
docs/reference/AAindex.html
docs/reference/extractDrugAromaticBondsCount.html
docs/reference/extractDrugRotatableBondsCount.html
docs/reference/extractProtPSSMFeature.html
docs/reference/AACPSA.html
docs/reference/extractProtSOCN.html
docs/reference/extractDrugAtomCount.html
docs/reference/extractDrugGravitationalIndex.html
docs/reference/AAPAM250.html
docs/reference/acc.html
docs/reference/extractDrugChiChain.html
docs/reference/getPPI.html
docs/reference/getMolFromPubChem.html
docs/reference/AABLOSUM80.html
docs/reference/AA2DACOR.html
docs/reference/extractDrugDescOB.html
docs/reference/extractDrugLargestPiSystem.html
docs/reference/extractDrugChiCluster.html
docs/reference/extractProtCTDC.html
docs/reference/calcDrugMCSSim.html
docs/reference/calcParProtGOSim.html
docs/reference/extractDrugExtendedComplete.html
docs/reference/getSmiFromKEGG.html
docs/reference/AABLOSUM45.html
docs/reference/extractDrugStandardComplete.html
docs/reference/AAEdgeAdj.html
docs/articles/Rcpi.css
docs/articles/index.html
docs/articles/Rcpi.html
docs/articles/Rcpi-quickref.html
docs/articles/figures/ex5-1.png
docs/articles/figures/ex6-2.png
docs/articles/figures/ex1-1.png
docs/articles/figures/ex3-1.png
docs/articles/figures/ex4-1.png
docs/articles/figures/ex2-2.png
docs/articles/figures/ex6-1.png
docs/articles/figures/ex2-1.png
data/AAPAM250.rda
data/AARDF.rda
data/AAFGC.rda
data/AAEigIdx.rda
data/AABLOSUM50.rda
data/AABLOSUM45.rda
data/AATopo.rda
data/AAConn.rda
data/AAMolProp.rda
data/AAWalk.rda
data/AAMetaInfo.rda
data/AA3DMoRSE.rda
data/AAACF.rda
data/AABLOSUM80.rda
data/AAGeom.rda
data/AAPAM70.rda
data/AAMOE3D.rda
data/AABLOSUM100.rda
data/AABurden.rda
data/AAPAM30.rda
data/AARandic.rda
data/AAPAM120.rda
data/AAConst.rda
data/AAWHIM.rda
data/AAPAM40.rda
data/AACPSA.rda
data/AA2DACOR.rda
data/AATopoChg.rda
data/AAEdgeAdj.rda
data/AAindex.rda
data/AAInfo.rda
data/AAGETAWAY.rda
data/AAMOE2D.rda
data/AADescAll.rda
data/AABLOSUM62.rda
Rcpi documentation built on July 18, 2018, 10 a.m.