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