Files in girke-lab/ChemmineR

Cheminformatics Toolkit for R

R/AllClasses.R R/ChemmineR.R R/chemmine_tools.R R/cluster.R R/compound_db.R R/draw_sdf.R R/postgresql.R R/pubchem_calls.R R/pvalue.R R/sim.R README.md inst/unitTests/test_classes.R inst/unitTests/test_clustering.R inst/unitTests/test_db.R inst/unitTests/test_general.R inst/unitTests/test_ploting.R man/AP-class.Rd man/APset-class.Rd man/ExtSDF-class.Rd man/FP-class.Rd man/FPset-class.Rd man/SDF-class.Rd man/SDF2apcmp.Rd man/SDFDataTable.Rd man/SDFset-class.Rd man/SDFset2SDF.Rd man/SDFset2list.Rd man/SDFstr-class.Rd man/SMI-class.Rd man/SMIset-class.Rd man/addDescriptorType.Rd man/addNewFeatures.Rd man/ap.Rd man/apfp.Rd man/apset.Rd man/apset2descdb.Rd man/atomblock.Rd man/atomcount.Rd man/atomprop.Rd man/atomsubset.Rd man/batchByIndex.Rd man/bondblock.Rd man/bonds.Rd man/browseJob.Rd man/bufferLines.Rd man/bufferResultSet.Rd man/byCluster.Rd man/canonicalNumbering.Rd man/canonicalize.Rd man/cid.Rd man/cluster.sizestat.Rd man/cluster.visualize.Rd man/cmp.cluster.Rd man/cmp.duplicated.Rd man/cmp.parse.Rd man/cmp.parse1.Rd man/cmp.search.Rd man/cmp.similarity.Rd man/conMA.Rd man/connections.Rd man/datablock.Rd man/datablock2ma.Rd man/db.explain.Rd man/db.subset.Rd man/dbTransaction.Rd man/desc2fp.Rd man/draw_sdf.Rd man/exactMassOB.Rd man/findCompounds.Rd man/findCompoundsByName.Rd man/fingerprintOB.Rd man/fold.Rd man/foldCount.Rd man/fp2bit.Rd man/fpSim.Rd man/fptype.Rd man/fromNNMatrix.Rd man/genAPDescriptors.Rd man/genParameters.Rd man/generate3DCoords.Rd man/getAllCompoundIds.Rd man/getAtomAttr.Rd man/getBondAttr.Rd man/getCompoundFeatures.Rd man/getCompoundNames.Rd man/getCompounds.Rd man/getIds.Rd man/grepSDFset.Rd man/groups.Rd man/header.Rd man/initDb.Rd man/jarvisPatrick.Rd man/jarvisPatrick_c.Rd man/jobToken-class.Rd man/largestComponent.Rd man/launchCMTool.Rd man/listCMTools.Rd man/listFeatures.Rd man/loadSdf.Rd man/makeUnique.Rd man/maximallyDissimilar.Rd man/nearestNeighbors.Rd man/numBits.Rd man/obmol.Rd man/openBabelPlot.Rd man/parBatchByIndex.Rd man/plotStruc.Rd man/propOB.Rd man/pubchemCidToSDF.Rd man/pubchemFPencoding.Rd man/pubchemInchi2cid.Rd man/pubchemInchikey2sdf.Rd man/pubchemName2CID.Rd man/pubchemSDFSearch.Rd man/pubchemSmilesSearch.Rd man/read.AP.Rd man/read.SDFindex.Rd man/read.SDFset.Rd man/read.SDFstr.Rd man/read.SMIset.Rd man/regenerateCoords.Rd man/result.Rd man/rings.Rd man/sdf.subset.Rd man/sdf.visualize.Rd man/sdf2ap.Rd man/sdf2list.Rd man/sdf2smiles.Rd man/sdf2str.Rd man/sdfStream.Rd man/sdfid.Rd man/sdfsample.Rd man/sdfstr2list.Rd man/searchSim.Rd man/searchString.Rd man/selectInBatches.Rd man/setPriorities.Rd man/smartsSearchOB.Rd man/smiles2sdf.Rd man/smisample.Rd man/status.Rd man/toolDetails.Rd man/trimNeighbors.Rd man/validSDF.Rd man/view.Rd man/write.SDF.Rd man/write.SDFsplit.Rd man/write.SMI.Rd profiling/test_fpSim.R profiling/test_parsing.R tests/runTests.R vignettes/ChemmineR.Rmd