Files in nanxstats/Rcpi

Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

CODE_OF_CONDUCT.md CONTRIBUTING.md NEWS.md R/101-getDrugPubChem.R R/102-getDrugChEMBL.R R/103-getDrugCAS.R R/104-getDrugKEGG.R R/105-getDrugDrugBank.R R/106-getDrug.R R/201-getProtUniProt.R R/202-getProtKEGG.R R/203-getProtRCSBPDB.R R/204-getProt.R R/300-extractDrugAIO.R R/301-extractDrugALOGP.R R/302-extractDrugApol.R R/304-extractDrugAminoAcidCount.R R/305-extractDrugAromaticAtomsCount.R R/306-extractDrugAromaticBondsCount.R R/307-extractDrugAtomCount.R R/308-extractDrugAutocorrelationCharge.R R/309-extractDrugAutocorrelationMass.R R/310-extractDrugAutocorrelationPolarizability.R R/311-extractDrugBCUT.R R/312-extractDrugBPol.R R/314-extractDrugBondCount.R R/315-extractDrugCPSA.R R/316-extractDrugCarbonTypes.R R/317-extractDrugChiChain.R R/318-extractDrugChiCluster.R R/319-extractDrugChiPathCluster.R R/320-extractDrugChiPath.R R/321-extractDrugECI.R R/322-extractDrugFMF.R R/323-extractDrugFragmentComplexity.R R/324-extractDrugGravitationalIndex.R R/325-extractDrugHBondAcceptorCount.R R/326-extractDrugHBondDonorCount.R R/327-extractDrugHybridizationRatio.R R/328-extractDrugIPMolecularLearning.R R/329-extractDrugKappaShapeIndices.R R/330-extractDrugKierHallSmarts.R R/331-extractDrugLargestChain.R R/332-extractDrugLargestPiSystem.R R/333-extractDrugLengthOverBreadth.R R/334-extractDrugLongestAliphaticChain.R R/335-extractDrugMDE.R R/336-extractDrugMannholdLogP.R R/337-extractDrugMomentOfInertia.R R/338-extractDrugPetitjeanNumber.R R/339-extractDrugPetitjeanShapeIndex.R R/340-extractDrugRotatableBondsCount.R R/341-extractDrugRuleOfFive.R R/342-extractDrugTPSA.R R/343-extractDrugVABC.R R/344-extractDrugVAdjMa.R R/345-extractDrugWHIM.R R/346-extractDrugWeight.R R/347-extractDrugWeightedPath.R R/348-extractDrugWienerNumbers.R R/349-extractDrugXLogP.R R/350-extractDrugZagrebIndex.R R/371-extractDrugStandard.R R/372-extractDrugExtended.R R/373-extractDrugGraph.R R/374-extractDrugHybridization.R R/375-extractDrugMACCS.R R/376-extractDrugEstate.R R/377-extractDrugPubChem.R R/378-extractDrugKR.R R/379-extractDrugShortestPath.R R/380-extractDrugOBFP2.R R/381-extractDrugOBFP3.R R/382-extractDrugOBFP4.R R/383-extractDrugOBMACCS.R R/384-extractDrugDescOB.R R/401-extractProtAAC.R R/402-extractProtDC.R R/403-extractProtTC.R R/404-extractProtMoreauBroto.R R/405-extractProtMoran.R R/406-extractProtGeary.R R/407-extractProtCTDC.R R/408-extractProtCTDT.R R/409-extractProtCTDD.R R/410-extractProtCTriad.R R/411-extractProtSOCN.R R/412-extractProtQSO.R R/413-extractProtPAAC.R R/414-extractProtAPAAC.R R/415-extractPCMScales.R R/416-extractPCMDescScales.R R/417-extractPCMPropScales.R R/418-extractPCMFAScales.R R/419-extractPCMMDSScales.R R/420-extractPCMBLOSUM.R R/421-extractProtPSSM.R R/422-extractProtPSSMFeature.R R/423-extractProtPSSMAcc.R R/501-readFASTA.R R/502-readPDB.R R/503-readMolFromSDF.R R/504-readMolFromSmi.R R/505-convMolFormat.R R/506-checkProt.R R/507-segProt.R R/508-acc.R R/601-getCPI.R R/602-getPPI.R R/701-calcDrugFPSim.R R/702-calcDrugMCSSim.R R/703-calcProtGOSim.R R/704-calcProtSeqSim.R R/705-searchDrug.R R/Rcpi-datalist.R R/Rcpi-package.R R/curl.R R/pwalign.R R/rcdk.R README.md RELEASE.md inst/logo/logo.R man/AA2DACOR.Rd man/AA3DMoRSE.Rd man/AAACF.Rd man/AABLOSUM100.Rd man/AABLOSUM45.Rd man/AABLOSUM50.Rd man/AABLOSUM62.Rd man/AABLOSUM80.Rd man/AABurden.Rd man/AACPSA.Rd man/AAConn.Rd man/AAConst.Rd man/AADescAll.Rd man/AAEdgeAdj.Rd man/AAEigIdx.Rd man/AAFGC.Rd man/AAGETAWAY.Rd man/AAGeom.Rd man/AAInfo.Rd man/AAMOE2D.Rd man/AAMOE3D.Rd man/AAMetaInfo.Rd man/AAMolProp.Rd man/AAPAM120.Rd man/AAPAM250.Rd man/AAPAM30.Rd man/AAPAM40.Rd man/AAPAM70.Rd man/AARDF.Rd man/AARandic.Rd man/AATopo.Rd man/AATopoChg.Rd man/AAWHIM.Rd man/AAWalk.Rd man/AAindex.Rd man/OptAA3d.Rd man/Rcpi-package.Rd man/acc.Rd man/calcDrugFPSim.Rd man/calcDrugMCSSim.Rd man/calcParProtGOSim.Rd man/calcParProtSeqSim.Rd man/calcTwoProtGOSim.Rd man/calcTwoProtSeqSim.Rd man/checkProt.Rd man/convMolFormat.Rd man/extractDrugAIO.Rd man/extractDrugALOGP.Rd man/extractDrugAminoAcidCount.Rd man/extractDrugApol.Rd man/extractDrugAromaticAtomsCount.Rd man/extractDrugAromaticBondsCount.Rd man/extractDrugAtomCount.Rd man/extractDrugAutocorrelationCharge.Rd man/extractDrugAutocorrelationMass.Rd man/extractDrugAutocorrelationPolarizability.Rd man/extractDrugBCUT.Rd man/extractDrugBPol.Rd man/extractDrugBondCount.Rd man/extractDrugCPSA.Rd man/extractDrugCarbonTypes.Rd man/extractDrugChiChain.Rd man/extractDrugChiCluster.Rd man/extractDrugChiPath.Rd man/extractDrugChiPathCluster.Rd man/extractDrugDescOB.Rd man/extractDrugECI.Rd man/extractDrugEstate.Rd man/extractDrugEstateComplete.Rd man/extractDrugExtended.Rd man/extractDrugExtendedComplete.Rd man/extractDrugFMF.Rd man/extractDrugFragmentComplexity.Rd man/extractDrugGraph.Rd man/extractDrugGraphComplete.Rd man/extractDrugGravitationalIndex.Rd man/extractDrugHBondAcceptorCount.Rd man/extractDrugHBondDonorCount.Rd man/extractDrugHybridization.Rd man/extractDrugHybridizationComplete.Rd man/extractDrugHybridizationRatio.Rd man/extractDrugIPMolecularLearning.Rd man/extractDrugKR.Rd man/extractDrugKRComplete.Rd man/extractDrugKappaShapeIndices.Rd man/extractDrugKierHallSmarts.Rd man/extractDrugLargestChain.Rd man/extractDrugLargestPiSystem.Rd man/extractDrugLengthOverBreadth.Rd man/extractDrugLongestAliphaticChain.Rd man/extractDrugMACCS.Rd man/extractDrugMACCSComplete.Rd man/extractDrugMDE.Rd man/extractDrugMannholdLogP.Rd man/extractDrugMomentOfInertia.Rd man/extractDrugOBFP2.Rd man/extractDrugOBFP3.Rd man/extractDrugOBFP4.Rd man/extractDrugOBMACCS.Rd man/extractDrugPetitjeanNumber.Rd man/extractDrugPetitjeanShapeIndex.Rd man/extractDrugPubChem.Rd man/extractDrugPubChemComplete.Rd man/extractDrugRotatableBondsCount.Rd man/extractDrugRuleOfFive.Rd man/extractDrugShortestPath.Rd man/extractDrugShortestPathComplete.Rd man/extractDrugStandard.Rd man/extractDrugStandardComplete.Rd man/extractDrugTPSA.Rd man/extractDrugVABC.Rd man/extractDrugVAdjMa.Rd man/extractDrugWHIM.Rd man/extractDrugWeight.Rd man/extractDrugWeightedPath.Rd man/extractDrugWienerNumbers.Rd man/extractDrugXLogP.Rd man/extractDrugZagrebIndex.Rd man/extractPCMBLOSUM.Rd man/extractPCMDescScales.Rd man/extractPCMFAScales.Rd man/extractPCMMDSScales.Rd man/extractPCMPropScales.Rd man/extractPCMScales.Rd man/extractProtAAC.Rd man/extractProtAPAAC.Rd man/extractProtCTDC.Rd man/extractProtCTDD.Rd man/extractProtCTDT.Rd man/extractProtCTriad.Rd man/extractProtDC.Rd man/extractProtGeary.Rd man/extractProtMoran.Rd man/extractProtMoreauBroto.Rd man/extractProtPAAC.Rd man/extractProtPSSM.Rd man/extractProtPSSMAcc.Rd man/extractProtPSSMFeature.Rd man/extractProtQSO.Rd man/extractProtSOCN.Rd man/extractProtTC.Rd man/getCPI.Rd man/getDrug.Rd man/getFASTAFromKEGG.Rd man/getFASTAFromUniProt.Rd man/getMolFromCAS.Rd man/getMolFromChEMBL.Rd man/getMolFromDrugBank.Rd man/getMolFromKEGG.Rd man/getMolFromPubChem.Rd man/getPDBFromRCSBPDB.Rd man/getPPI.Rd man/getProt.Rd man/getSeqFromKEGG.Rd man/getSeqFromRCSBPDB.Rd man/getSeqFromUniProt.Rd man/getSmiFromChEMBL.Rd man/getSmiFromDrugBank.Rd man/getSmiFromKEGG.Rd man/getSmiFromPubChem.Rd man/readFASTA.Rd man/readMolFromSDF.Rd man/readMolFromSmi.Rd man/readPDB.Rd man/searchDrug.Rd man/segProt.Rd tests/testthat.R tests/testthat/test_acc.R tests/testthat/test_checkProt.R tests/testthat/test_extractDrugALOGP.R tests/testthat/test_extractDrugECI.R tests/testthat/test_extractDrugRuleOfFive.R tests/testthat/test_extractDrugTPSA.R tests/testthat/test_extractDrugXLogP.R tests/testthat/test_extractPCMBLOSUM.R tests/testthat/test_extractProtAAC.R tests/testthat/test_getCPI.R tests/testthat/test_getPPI.R vignettes/Rcpi-quickref.Rmd vignettes/Rcpi.Rmd