Files in girke-lab/ChemmineR-git-svn-bridge
Cheminformatics Toolkit for R
.gitignore
DESCRIPTION
NAMESPACE
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/pvalue.R
R/sim.R
README
README.md
data/apfp.rda
data/apset.rda
data/atomprop.rda
data/atomprop.txt
data/pubchemFPencoding.rda
data/sdfsample.rda
data/smisample.rda
inst/CITATION
inst/NEWS.Rd
inst/schema/compounds.RPostgreSQL
inst/schema/compounds.SQLite
inst/unitTests/sample.mol
inst/unitTests/sample.sdf
inst/unitTests/singleMolecule.sdf
inst/unitTests/test_classes.R
inst/unitTests/test_clustering.R
inst/unitTests/test_db.R
inst/unitTests/test_general.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/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/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/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/parBatchByIndex.Rd
man/plotStruc.Rd
man/propOB.Rd
man/pubchemFPencoding.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
runSwig.sh
src/DisjointSets.cpp
src/DisjointSets.h
src/Makevars
src/cluster.cc
src/cstrsplit.cc
src/debug.h
src/desc.cc
src/desc.h
src/fingerprints.cc
src/formats.cc
src/molecule.cc
src/molecule.h
src/r_wrap.cc
src/script.cc
src/script.h
src/similarity.cc
swig.i
tests/runTests.R
vignettes/ChemmineR.Rmd
vignettes/ChemmineR.Rmd_bootstrap
vignettes/ChemmineR.Rnw.orig
vignettes/ChemmineR.html
vignettes/Makefile_bootstrap
vignettes/bibtex.bib
vignettes/header.html
vignettes/html.template_bootstrap
vignettes/launchCMTool.RData
vignettes/listCMTools.RData
vignettes/overview.png
vignettes/references.bib
vignettes/toolDetails.RData
vignettes/visualizescreenshot-small.png
vignettes/visualizescreenshot.png
