Files in girke-lab/ChemmineOB
R interface to a subset of OpenBabel functionalities
DESCRIPTION
INSTALL
LICENSE
NAMESPACE
R/ChemmineOB.R
R/wrappers.R
README.md
cleanup
configure
configure.ac
inst/NEWS.Rd
inst/openbabel_data/CMakeLists.txt
inst/openbabel_data/MACCS.txt
inst/openbabel_data/SMARTS_InteLigand.txt
inst/openbabel_data/UFF.prm
inst/openbabel_data/aromatic.txt
inst/openbabel_data/atomtyp.txt
inst/openbabel_data/babel_povray3.inc
inst/openbabel_data/bin2hex.pl
inst/openbabel_data/bondtyp.txt
inst/openbabel_data/element.txt
inst/openbabel_data/fragments.txt
inst/openbabel_data/gaff.dat
inst/openbabel_data/gaff.prm
inst/openbabel_data/genheaders.sh
inst/openbabel_data/ghemical.prm
inst/openbabel_data/isotope-small.txt
inst/openbabel_data/isotope.txt
inst/openbabel_data/logp.txt
inst/openbabel_data/mm2.prm
inst/openbabel_data/mmff94.ff
inst/openbabel_data/mmff94s.ff
inst/openbabel_data/mmffang.par
inst/openbabel_data/mmffbndk.par
inst/openbabel_data/mmffbond.par
inst/openbabel_data/mmffchg.par
inst/openbabel_data/mmffdef.par
inst/openbabel_data/mmffdfsb.par
inst/openbabel_data/mmffoop.par
inst/openbabel_data/mmffpbci.par
inst/openbabel_data/mmffprop.par
inst/openbabel_data/mmffs_oop.par
inst/openbabel_data/mmffs_tor.par
inst/openbabel_data/mmffstbn.par
inst/openbabel_data/mmfftor.par
inst/openbabel_data/mmffvdw.par
inst/openbabel_data/mpC.txt
inst/openbabel_data/mr.txt
inst/openbabel_data/patterns.txt
inst/openbabel_data/phmodel.txt
inst/openbabel_data/plugindefines.txt
inst/openbabel_data/psa.txt
inst/openbabel_data/qeq.txt
inst/openbabel_data/resdata.txt
inst/openbabel_data/ringtyp.txt
inst/openbabel_data/space-groups.txt
inst/openbabel_data/space-groups.xsl
inst/openbabel_data/splash.png
inst/openbabel_data/superatom.txt
inst/openbabel_data/svgformat.script
inst/openbabel_data/templates.sdf
inst/openbabel_data/torlib.txt
inst/openbabel_data/types.txt
inst/unitTests/test_conversions.R
inst/unitTests/test_main.R
man/OB-classes.Rd
man/canonicalNumbering_OB.Rd
man/convertFormat.Rd
man/convertFormatFile.Rd
man/convertToImage.Rd
man/exactMass_OB.Rd
man/fingerprint_OB.Rd
man/forEachMol.Rd
man/prop_OB.Rd
man/smartsSearch_OB.Rd
src/ChemmineOB.cpp
src/Makevars.in
src/Makevars.win
src/canonical.cpp
tests/runTests.R
vignettes/ChemmineOB.Rmd
vignettes/ChemmineOB.Rmd_bootstrap
vignettes/Makefile_bootstrap
vignettes/header.html
vignettes/html.template_bootstrap
vignettes/references.bib
