ChemmineOB: R interface to a subset of OpenBabel functionalities

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ChemmineOB provides an R interface to a subset of cheminformatics functionalities implemented by the OpelBabel C++ project. OpenBabel is an open source cheminformatics toolbox that includes utilities for structure format interconversions, descriptor calculations, compound similarity searching and more. ChemineOB aims to make a subset of these utilities available from within R. For non-developers, ChemineOB is primarily intended to be used from ChemmineR as an add-on package rather than used directly.

Author
Kevin Horan, Thomas Girke
Date of publication
None
Maintainer
Thomas Girke <thomas.girke@ucr.edu>
License
file LICENSE
Version
1.12.0
URLs

View on Bioconductor

Man pages

canonicalNumbering_OB
Canonical Numbering OB
convertFormat
Convert Formats
convertFormatFile
Convert Format of Files
exactMass_OB
Exact Mass (Monoisotopic Mass)
fingerprint_OB
Fingerprints from OpenBabel
forEachMol
For Each Mol
OB-classes
Classes from OB
prop_OB
Properties from OpenBabel
smartsSearch_OB
SMARTS Search

Files in this package

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