Name Mode Size
..
AP-class.Rd 100644 2 kb
APset-class.Rd 100644 3 kb
ExtSDF-class.Rd 100644 2 kb
FP-class.Rd 100644 2 kb
FPset-class.Rd 100644 4 kb
SDF-class.Rd 100644 4 kb
SDF2apcmp.Rd 100644 1 kb
SDFDataTable.Rd 100644 1 kb
SDFset-class.Rd 100644 6 kb
SDFset2SDF.Rd 100644 1 kb
SDFset2list.Rd 100644 1 kb
SDFstr-class.Rd 100644 3 kb
SMI-class.Rd 100644 1 kb
SMIset-class.Rd 100644 3 kb
addDescriptorType.Rd 100644 1 kb
addNewFeatures.Rd 100644 1 kb
ap.Rd 100644 1 kb
apfp.Rd 100644 1 kb
apset.Rd 100644 1 kb
apset2descdb.Rd 100644 2 kb
atomblock.Rd 100644 1 kb
atomcount.Rd 100644 2 kb
atomprop.Rd 100644 1 kb
atomsubset.Rd 100644 2 kb
batchByIndex.Rd 100644 1 kb
bondblock.Rd 100644 1 kb
bonds.Rd 100644 2 kb
browseJob.Rd 100644 1 kb
bufferLines.Rd 100644 1 kb
bufferResultSet.Rd 100644 1 kb
byCluster.Rd 100644 1 kb
canonicalNumbering.Rd 100644 1 kb
canonicalize.Rd 100644 1 kb
cid.Rd 100644 1 kb
cluster.sizestat.Rd 100644 2 kb
cluster.visualize.Rd 100644 5 kb
cmp.cluster.Rd 100644 4 kb
cmp.duplicated.Rd 100644 3 kb
cmp.parse.Rd 100644 3 kb
cmp.parse1.Rd 100644 2 kb
cmp.search.Rd 100644 3 kb
cmp.similarity.Rd 100644 3 kb
conMA.Rd 100644 2 kb
connections.Rd 100644 1 kb
datablock.Rd 100644 1 kb
datablock2ma.Rd 100644 1 kb
db.explain.Rd 100644 1 kb
db.subset.Rd 100644 1 kb
dbTransaction.Rd 100644 1 kb
desc2fp.Rd 100644 3 kb
draw_sdf.Rd 100644 3 kb
exactMassOB.Rd 100644 0 kb
findCompounds.Rd 100644 2 kb
findCompoundsByName.Rd 100644 2 kb
fingerprintOB.Rd 100644 1 kb
fold.Rd 100644 1 kb
foldCount.Rd 100644 0 kb
fp2bit.Rd 100644 2 kb
fpSim.Rd 100644 5 kb
fptype.Rd 100644 0 kb
fromNNMatrix.Rd 100644 1 kb
genAPDescriptors.Rd 100644 1 kb
genParameters.Rd 100644 3 kb
generate3DCoords.Rd 100644 0 kb
getAllCompoundIds.Rd 100644 1 kb
getAtomAttr.Rd 100644 1 kb
getBondAttr.Rd 100644 1 kb
getCompoundFeatures.Rd 100644 2 kb
getCompoundNames.Rd 100644 1 kb
getCompounds.Rd 100644 2 kb
getIds.Rd 100644 1 kb
grepSDFset.Rd 100644 1 kb
groups.Rd 100644 2 kb
header.Rd 100644 1 kb
initDb.Rd 100644 1 kb
jarvisPatrick.Rd 100644 4 kb
jarvisPatrick_c.Rd 100644 2 kb
jobToken-class.Rd 100644 1 kb
largestComponent.Rd 100644 1 kb
launchCMTool.Rd 100644 1 kb
listCMTools.Rd 100644 1 kb
listFeatures.Rd 100644 1 kb
loadSdf.Rd 100644 5 kb
makeUnique.Rd 100644 1 kb
maximallyDissimilar.Rd 100644 1 kb
nearestNeighbors.Rd 100644 2 kb
numBits.Rd 100644 0 kb
obmol.Rd 100644 1 kb
openBabelPlot.Rd 100644 2 kb
parBatchByIndex.Rd 100644 2 kb
plotStruc.Rd 100644 4 kb
propOB.Rd 100644 1 kb
pubchemCidToSDF.Rd 100644 1 kb
pubchemFPencoding.Rd 100644 1 kb
pubchemInchi2cid.Rd 100644 1 kb
pubchemInchikey2sdf.Rd 100644 1 kb
pubchemName2CID.Rd 100644 1 kb
pubchemSDFSearch.Rd 100644 1 kb
pubchemSmilesSearch.Rd 100644 1 kb
read.AP.Rd 100644 3 kb
read.SDFindex.Rd 100644 2 kb
read.SDFset.Rd 100644 2 kb
read.SDFstr.Rd 100644 1 kb
read.SMIset.Rd 100644 1 kb
regenerateCoords.Rd 100644 1 kb
result.Rd 100644 1 kb
rings.Rd 100644 4 kb
sdf.subset.Rd 100644 2 kb
sdf.visualize.Rd 100644 1 kb
sdf2ap.Rd 100644 2 kb
sdf2list.Rd 100644 1 kb
sdf2smiles.Rd 100644 1 kb
sdf2str.Rd 100644 2 kb
sdfStream.Rd 100644 4 kb
sdfid.Rd 100644 1 kb
sdfsample.Rd 100644 1 kb
sdfstr2list.Rd 100644 1 kb
searchSim.Rd 100644 1 kb
searchString.Rd 100644 1 kb
selectInBatches.Rd 100644 1 kb
setPriorities.Rd 100644 3 kb
smartsSearchOB.Rd 100644 1 kb
smiles2sdf.Rd 100644 1 kb
smisample.Rd 100644 1 kb
status.Rd 100644 1 kb
toolDetails.Rd 100644 1 kb
trimNeighbors.Rd 100644 1 kb
validSDF.Rd 100644 1 kb
view.Rd 100644 1 kb
write.SDF.Rd 100644 2 kb
write.SDFsplit.Rd 100644 1 kb
write.SMI.Rd 100644 1 kb
README.md
ChemmineR is a cheminformatics package for analyzing drug-like small molecule data in R. Its latest version contains functions for efficient processing of large numbers of molecules, physicochemical/structural property predictions, structural similarity searching, classification and clustering of compound libraries with a wide spectrum of algorithms. In addition, it offers visualization functions for compound clustering results and chemical structures. ChemmineR is hosted on [Bioconductor](http://www.bioconductor.org) where you can find the [Release](http://www.bioconductor.org/packages/2.14/bioc/html/ChemmineR.html) version and the [Development](http://www.bioconductor.org/packages/devel/bioc/html/ChemmineR.html) version.