Files in rcdk
Interface to the 'CDK' Libraries
MD5
NEWS.md
NAMESPACE
DESCRIPTION
CHANGELOG
java/README
R/molecule.R
R/desc.R
R/datasets.R
R/smsd.R
R/deprecated_functions.R
R/smiles.R
R/props.R
R/atoms.R
R/fingerprint.R
R/stereo.R
R/matrix.R
R/frags.R
R/io.R
R/visual.R
R/rcdk.R
R/bonds.R
R/matching.R
R/formula.R
inst/CITATION
inst/doc/using-rcdk.html
inst/doc/PerformanceNotes.R
inst/doc/molform.Rmd
inst/doc/PerformanceNotes.html
inst/doc/using-rcdk.R
inst/doc/molform.html
inst/doc/using-rcdk.Rmd
inst/doc/molform.R
inst/doc/PerformanceNotes.Rmd
inst/unitTests/runit.atoms.R
inst/unitTests/runit.props.R
inst/unitTests/runit.descs.R
inst/unitTests/runit.visual.R
inst/unitTests/runit.depiction.R
inst/unitTests/runit.rcdk.R
inst/unitTests/runit.smiles.R
inst/unitTests/runit.frags.R
inst/unitTests/runit.bonds.R
inst/unitTests/runit.match.R
inst/unitTests/runit.fingerprints.R
inst/unitTests/Makefile
inst/molfiles/dhfr00008.sdf
inst/molfiles/formulatest.mol
inst/molfiles/alanine.sdf
inst/molfiles/kegg.sdf
inst/molfiles/glutamine.sdf
inst/cont/com.objectplanet.image.PngEncoder.jar
inst/cont/rcdk.jar
build/vignette.rds
tests/doRUnit.R
vignettes/molform.Rmd
vignettes/using-rcdk.Rmd
vignettes/PerformanceNotes.Rmd
data/bpdata.RData
man/cdk.version.Rd
man/is.neutral.Rd
man/get.tpsa.Rd
man/get.natural.mass.Rd
man/view.table.Rd
man/generate.formula.Rd
man/get.properties.Rd
man/get.atom.count.Rd
man/get.formal.charge.Rd
man/get.stereo.types.Rd
man/get.desc.names.Rd
man/view.molecule.2d.Rd
man/get.connected.atom.Rd
man/get.murcko.fragments.Rd
man/get.connected.atoms.Rd
man/copy.image.to.clipboard.Rd
man/get.symbol.Rd
man/get.bonds.Rd
man/convert.implicit.to.explicit.Rd
man/generate.formula.iter.Rd
man/bpdata.Rd
man/remove.hydrogens.Rd
man/get.exact.mass.Rd
man/get.atom.index.Rd
man/view.image.2d.Rd
man/get.volume.Rd
man/get.fingerprint.Rd
man/get.atoms.Rd
man/get.largest.component.Rd
man/is.connected.Rd
man/get.isotope.pattern.similarity.Rd
man/get.bond.order.Rd
man/get.adjacency.matrix.Rd
man/do.isotopes.Rd
man/get.element.types.Rd
man/matches.Rd
man/get.total.formal.charge.Rd
man/get.point2d.Rd
man/isvalid.formula.Rd
man/eval.desc.Rd
man/get.chem.object.builder.Rd
man/get.depictor.Rd
man/write.molecules.Rd
man/get.title.Rd
man/get.isotopes.pattern.Rd
man/get.mol2formula.Rd
man/do.aromaticity.Rd
man/load.molecules.Rd
man/smiles.flavors.Rd
man/rcdk-deprecated.Rd
man/get.atomic.number.Rd
man/is.aromatic.Rd
man/set.property.Rd
man/get.total.hydrogen.count.Rd
man/get.total.charge.Rd
man/get.stereocenters.Rd
man/get.point3d.Rd
man/iload.molecules.Rd
man/get.charge.Rd
man/get.hydrogen.count.Rd
man/get.smiles.parser.Rd
man/set.charge.formula.Rd
man/parse.smiles.Rd
man/set.atom.types.Rd
man/eval.atomic.desc.Rd
man/get.alogp.Rd
man/is.aliphatic.Rd
man/get.desc.categories.Rd
man/get.xlogp.Rd
man/get.atomic.desc.names.Rd
man/get.connection.matrix.Rd
man/Molecule.Rd
man/generate.2d.coordinates.Rd
man/get.property.Rd
man/get.isotope.pattern.generator.Rd
man/get.exhaustive.fragments.Rd
man/get.smiles.Rd
man/get.formula.Rd
man/is.in.ring.Rd
man/Atoms.Rd
man/remove.property.Rd
man/get.mcs.Rd
man/set.title.Rd
man/cdkFormula-class.Rd
man/compare.isotope.pattern.Rd
