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

Rchemcpp documentation built on May 6, 2019, 4:58 a.m.