Files in rcdk

Interface to the 'CDK' Libraries

NEWS.md 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/doc/PerformanceNotes.R inst/doc/molform.Rmd inst/doc/using-rcdk.R 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 tests/doRUnit.R vignettes/molform.Rmd vignettes/using-rcdk.Rmd vignettes/PerformanceNotes.Rmd 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