Rchemcpp: Similarity measures for chemical compounds

The Rchemcpp package implements the marginalized graph kernel and extensions, Tanimoto kernels, graph kernels, pharmacophore and 3D kernels suggested for measuring the similarity of molecules.

AuthorMichael Mahr, Guenter Klambauer
Date of publicationNone
MaintainerGuenter Klambauer <klambauer@bioinf.jku.at>
LicenseGPL (>= 2.1)
Version2.12.0
http://www.bioinf.jku.at/software/Rchemcpp

View on Bioconductor

Files in this package

Rchemcpp/DESCRIPTION
Rchemcpp/NAMESPACE
Rchemcpp/R
Rchemcpp/R/getMoleculeNamesFromSDF.R Rchemcpp/R/methods.R Rchemcpp/R/roxygen.R Rchemcpp/R/sd2gram.R Rchemcpp/R/sd2gram3Dpharma.R Rchemcpp/R/sd2gram3Dspectrum.R Rchemcpp/R/sd2gramSpectrum.R Rchemcpp/R/sd2gramSubtree.R Rchemcpp/R/utility.R Rchemcpp/R/zzz.R
Rchemcpp/build
Rchemcpp/build/vignette.rds
Rchemcpp/cleanup
Rchemcpp/inst
Rchemcpp/inst/CITATION
Rchemcpp/inst/chemcpp
Rchemcpp/inst/chemcpp/data
Rchemcpp/inst/chemcpp/data/elements.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.ad5.dotproduct.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.ad5.gaussian.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.ad5.polynomial.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.binary.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.cren.dotproduct.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.cren.gaussian.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.cren.polynomial.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.expert.csv
Rchemcpp/inst/chemcpp/data/gramAtoms.kashima.csv
Rchemcpp/inst/chemcpp/data/gramBonds.csv
Rchemcpp/inst/chemcpp/data/gramKeggAtoms.binary.csv
Rchemcpp/inst/chemcpp/data/gramKeggAtoms.kashima.csv
Rchemcpp/inst/chemcpp/data/keggatoms.csv
Rchemcpp/inst/chemcpp/data/toto.csv
Rchemcpp/inst/doc
Rchemcpp/inst/doc/Rchemcpp.R
Rchemcpp/inst/doc/Rchemcpp.Rnw
Rchemcpp/inst/doc/Rchemcpp.pdf
Rchemcpp/inst/extdata
Rchemcpp/inst/extdata/Mohr.sdf
Rchemcpp/inst/extdata/mutag.sdf
Rchemcpp/inst/extdata/mutag_small.sdf
Rchemcpp/inst/extdata/mutag_tiny.sdf
Rchemcpp/inst/scripts
Rchemcpp/inst/scripts/testing.R
Rchemcpp/man
Rchemcpp/man/Rchemcpp-package.Rd Rchemcpp/man/Rcpp_Rmolecule-class.Rd Rchemcpp/man/Rcpp_Rmoleculeset-class.Rd Rchemcpp/man/createRMolecule.Rd Rchemcpp/man/getMoleculeNamesFromSDF.Rd Rchemcpp/man/getMoleculePropertyFromSDF.Rd Rchemcpp/man/readRmoleculeset.Rd Rchemcpp/man/sd2gram.Rd Rchemcpp/man/sd2gram3Dpharma.Rd Rchemcpp/man/sd2gram3Dspectrum.Rd Rchemcpp/man/sd2gramSpectrum.Rd Rchemcpp/man/sd2gramSubtree.Rd
Rchemcpp/src
Rchemcpp/src/Makevars
Rchemcpp/src/Makevars.win
Rchemcpp/src/Relements.cpp
Rchemcpp/src/Relements.h
Rchemcpp/src/Rmolecule.cpp
Rchemcpp/src/Rmolecule.h
Rchemcpp/src/Rmoleculeset.cpp
Rchemcpp/src/Rmoleculeset.h
Rchemcpp/src/chemcpp
Rchemcpp/src/chemcpp/src
Rchemcpp/src/chemcpp/src/Makefile
Rchemcpp/src/chemcpp/src/atom.cpp
Rchemcpp/src/chemcpp/src/atom.h
Rchemcpp/src/chemcpp/src/bond.cpp
Rchemcpp/src/chemcpp/src/bond.h
Rchemcpp/src/chemcpp/src/cerror.cpp
Rchemcpp/src/chemcpp/src/cerror.h
Rchemcpp/src/chemcpp/src/chemcpp.cpp
Rchemcpp/src/chemcpp/src/constant.cpp
Rchemcpp/src/chemcpp/src/constant.h
Rchemcpp/src/chemcpp/src/datacontainer.cpp
Rchemcpp/src/chemcpp/src/datacontainer.h
Rchemcpp/src/chemcpp/src/descriptor.cpp
Rchemcpp/src/chemcpp/src/descriptor.h
Rchemcpp/src/chemcpp/src/elements.cpp
Rchemcpp/src/chemcpp/src/elements.h
Rchemcpp/src/chemcpp/src/jlpioutils.cpp
Rchemcpp/src/chemcpp/src/jlpioutils.h
Rchemcpp/src/chemcpp/src/kcfmolecule.cpp
Rchemcpp/src/chemcpp/src/kcfmolecule.h
Rchemcpp/src/chemcpp/src/molecule.cpp
Rchemcpp/src/chemcpp/src/molecule.h
Rchemcpp/src/chemcpp/src/moleculeset.cpp
Rchemcpp/src/chemcpp/src/moleculeset.h
Rchemcpp/src/chemcpp/src/moleculeutils.cpp
Rchemcpp/src/chemcpp/src/moleculeutils.h
Rchemcpp/src/chemcpp/src/node.cpp
Rchemcpp/src/chemcpp/src/node.h
Rchemcpp/src/chemcpp/src/ring.cpp
Rchemcpp/src/chemcpp/src/ring.h
Rchemcpp/src/chemcpp/src/stringutils.cpp
Rchemcpp/src/chemcpp/src/stringutils.h
Rchemcpp/src/spectrum3Dhelper.cpp
Rchemcpp/src/spectrum3Dhelper.h
Rchemcpp/src/spectrumhelper.cpp
Rchemcpp/src/spectrumhelper.h
Rchemcpp/src/subtreehelper.cpp
Rchemcpp/src/subtreehelper.h
Rchemcpp/vignettes
Rchemcpp/vignettes/Figures
Rchemcpp/vignettes/Figures/productgraph.png
Rchemcpp/vignettes/Rchemcpp.Rnw
Rchemcpp/vignettes/bioinf-article.txi
Rchemcpp/vignettes/bioinf-bar.png
Rchemcpp/vignettes/bioinf.cls
Rchemcpp/vignettes/literature.bib
Rchemcpp/vignettes/natbib.bst
Rchemcpp/vignettes/natbib.sty

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