Introduction | Installation | Limitations on Windows | User Manual in ChemmineR Vignette | SWIG Interface (For R developers) | Version Information | Funding | References
Package: ChemmineOB 1.51.0
Thomas Girke
ChemmineOB: R interface to a subset of OpenBabel functionalities
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.
Authors:
ChemmineOB_1.51.0.tar.gz
ChemmineOB_1.51.0.tar.gz(r-4.7-arm64)ChemmineOB_1.51.0.tar.gz(r-4.7-x86_64)ChemmineOB_1.51.0.tar.gz(r-4.6-arm64)ChemmineOB_1.51.0.tar.gz(r-4.6-x86_64)
manual.pdf |manual.html✨
DESCRIPTION |NEWS
card.svg |card.png
ChemmineOB/json (API)
| # Install 'ChemmineOB' in R: |
| install.packages('ChemmineOB', repos = c('https://bioc.r-universe.dev', 'https://cloud.r-project.org')) |
Bug tracker:https://github.com/girke-lab/chemmineob/issues
On BioConductor:ChemmineOB-1.51.0(bioc 3.24)ChemmineOB-1.50.0(bioc 3.23)
cheminformaticsbiomedicalinformaticspharmacogeneticspharmacogenomicsmicrotitreplateassaycellbasedassaysvisualizationinfrastructuredataimportclusteringproteomicsmetabolomicsopenbabelcpp
Last updated from:8d8e6c1c7f. Checks:1 ERROR, 4 WARNING, 1 OK, 8 FAIL. Indexed: yes.
| Target | Result | Time | Files | Syslog |
|---|---|---|---|---|
| bioc-checks | ERROR | 273 | ||
| linux-devel-arm64 | WARNING | 256 | ||
| linux-devel-x86_64 | WARNING | 285 | ||
| source / vignettes | OK | 363 | ||
| linux-release-arm64 | WARNING | 254 | ||
| linux-release-x86_64 | WARNING | 289 | ||
| macos-release-arm64 | FAIL | 86 | ||
| macos-release-x86_64 | FAIL | 150 | ||
| macos-oldrel-arm64 | FAIL | 101 | ||
| macos-oldrel-x86_64 | FAIL | 199 | ||
| windows-devel | FAIL | 84 | ||
| windows-release | FAIL | 74 | ||
| windows-oldrel | FAIL | 92 | ||
| wasm-release | FAIL | 148 |
Exports:canonicalNumbering_OBconvertFormatconvertFormatFileconvertToImageexactMass_OBfingerprint_OBforEachMolprop_OBsmartsSearch_OB
Dependencies:BHBiocGenericsgenericsRcpp
Readme and manuals
Help Manual
| Help page | Topics |
|---|---|
| Canonical Numbering OB | canonicalNumbering_OB |
| Convert Formats | convertFormat |
| Convert Format of Files | convertFormatFile |
| Convert To Image | convertToImage |
| Exact Mass (Monoisotopic Mass) | exactMass_OB |
| Fingerprints from OpenBabel | fingerprint_OB |
| For Each Mol | forEachMol |
| Classes from OB | $,_p_OpenBabel__AliasData-method $,_p_OpenBabel__DoubleType-method $,_p_OpenBabel__FastSearch-method $,_p_OpenBabel__FastSearchIndexer-method $,_p_OpenBabel__FptIndexHeader-method $,_p_OpenBabel__matrix3x3-method $,_p_OpenBabel__OBAngle-method $,_p_OpenBabel__OBAngleData-method $,_p_OpenBabel__OBAromaticTyper-method $,_p_OpenBabel__OBAtom-method $,_p_OpenBabel__OBAtomAtomIter-method $,_p_OpenBabel__OBAtomBondIter-method $,_p_OpenBabel__OBAtomClassData-method $,_p_OpenBabel__OBAtomTyper-method $,_p_OpenBabel__OBBase-method $,_p_OpenBabel__OBBitVec-method $,_p_OpenBabel__OBBond-method $,_p_OpenBabel__OBBuilder-method $,_p_OpenBabel__OBChainsParser-method $,_p_OpenBabel__OBChiralData-method $,_p_OpenBabel__OBCommentData-method $,_p_OpenBabel__OBConformerData-method $,_p_OpenBabel__OBConversion-method $,_p_OpenBabel__OBDescriptor-method $,_p_OpenBabel__OBDOSData-method $,_p_OpenBabel__OBElectronicTransitionData-method $,_p_OpenBabel__OBElement-method $,_p_OpenBabel__OBElementTable-method $,_p_OpenBabel__OBError-method $,_p_OpenBabel__OBExternalBond-method $,_p_OpenBabel__OBExternalBondData-method $,_p_OpenBabel__OBFFCalculation2-method $,_p_OpenBabel__OBFFCalculation3-method $,_p_OpenBabel__OBFFCalculation4-method $,_p_OpenBabel__OBFFConstraint-method $,_p_OpenBabel__OBFFConstraints-method $,_p_OpenBabel__OBFFParameter-method $,_p_OpenBabel__OBFingerprint-method $,_p_OpenBabel__OBForceField-method $,_p_OpenBabel__OBFormat-method $,_p_OpenBabel__OBGenericData-method $,_p_OpenBabel__OBGlobalDataBase-method $,_p_OpenBabel__OBGridData-method $,_p_OpenBabel__OBInternalCoord-method $,_p_OpenBabel__OBIsotopeTable-method $,_p_OpenBabel__OBMatrixData-method $,_p_OpenBabel__OBMessageHandler-method $,_p_OpenBabel__OBMol-method $,_p_OpenBabel__OBMolAngleIter-method $,_p_OpenBabel__OBMolAtomBFSIter-method $,_p_OpenBabel__OBMolAtomDFSIter-method $,_p_OpenBabel__OBMolAtomIter-method $,_p_OpenBabel__OBMolBondBFSIter-method $,_p_OpenBabel__OBMolBondIter-method $,_p_OpenBabel__OBMolPairIter-method $,_p_OpenBabel__OBMolRingIter-method $,_p_OpenBabel__OBMolTorsionIter-method $,_p_OpenBabel__OBOp-method $,_p_OpenBabel__OBOrbital-method $,_p_OpenBabel__OBOrbitalData-method $,_p_OpenBabel__OBPairData-method $,_p_OpenBabel__OBPlugin-method $,_p_OpenBabel__OBRandom-method $,_p_OpenBabel__OBResidue-method $,_p_OpenBabel__OBResidueAtomIter-method $,_p_OpenBabel__OBResidueData-method $,_p_OpenBabel__OBResidueIter-method $,_p_OpenBabel__OBRing-method $,_p_OpenBabel__OBRingData-method $,_p_OpenBabel__OBRingSearch-method $,_p_OpenBabel__OBRingTyper-method $,_p_OpenBabel__OBRotationData-method $,_p_OpenBabel__OBRTree-method $,_p_OpenBabel__OBSerialNums-method $,_p_OpenBabel__OBSetData-method $,_p_OpenBabel__OBSmartsMatcher-method $,_p_OpenBabel__OBSmartsPattern-method $,_p_OpenBabel__OBSqrtTbl-method $,_p_OpenBabel__OBSSMatch-method $,_p_OpenBabel__OBStopwatch-method $,_p_OpenBabel__OBSymmetryData-method $,_p_OpenBabel__OBTorsion-method $,_p_OpenBabel__OBTorsionData-method $,_p_OpenBabel__OBTypeTable-method $,_p_OpenBabel__OBUnitCell-method $,_p_OpenBabel__OBVectorData-method $,_p_OpenBabel__OBVibrationData-method $,_p_OpenBabel__OBVirtualBond-method $,_p_OpenBabel__SpaceGroup-method $,_p_OpenBabel__transform3d-method $,_p_OpenBabel__vector3-method $,_p_std__pairT_unsigned_int_unsigned_int_t-method $,_p_std__vectorT_double_std__allocatorT_double_t_t-method $,_p_std__vectorT_int_std__allocatorT_int_t_t-method $,_p_std__vectorT_OpenBabel__OBBond_std__allocatorT_OpenBabel__OBBond_t_t-method $,_p_std__vectorT_OpenBabel__OBGenericData_p_std__allocatorT_OpenBabel__OBGenericData_p_t_t-method $,_p_std__vectorT_OpenBabel__OBInternalCoord_p_std__allocatorT_OpenBabel__OBInternalCoord_p_t_t-method $,_p_std__vectorT_OpenBabel__OBMol_std__allocatorT_OpenBabel__OBMol_t_t-method $,_p_std__vectorT_OpenBabel__OBResidue_std__allocatorT_OpenBabel__OBResidue_t_t-method $,_p_std__vectorT_OpenBabel__OBRing_p_std__allocatorT_OpenBabel__OBRing_p_t_t-method $,_p_std__vectorT_OpenBabel__OBRing_std__allocatorT_OpenBabel__OBRing_t_t-method $,_p_std__vectorT_OpenBabel__vector3_std__allocatorT_OpenBabel__vector3_t_t-method $,_p_std__vectorT_std__pairT_unsigned_int_unsigned_int_t_std__allocatorT_std__pairT_unsigned_int_unsigned_int_t_t_t-method $,_p_std__vectorT_std__string_std__allocatorT_std__string_t_t-method $,_p_std__vectorT_std__vectorT_int_std__allocatorT_int_t_t_std__allocatorT_std__vectorT_int_std__allocatorT_int_t_t_t_t-method $,_p_std__vectorT_std__vectorT_OpenBabel__vector3_std__allocatorT_OpenBabel__vector3_t_t_std__allocatorT_std__vectorT_OpenBabel__vector3_std__allocatorT_OpenBabel__vector3_t_t_t_t-method $,_p_std__vectorT_std__vectorT_std__pairT_unsigned_int_unsigned_int_t_std__allocatorT_std__pairT_unsigned_int_unsigned_int_t_t_t_std__allocatorT_std__vectorT_std__pairT_unsigned_int_unsigned_int_t_std__allocatorT_std__pairT_unsigned_int_unsigned_int_t_t_t_t_t-method $,_p_std__vectorT_unsigned_int_std__allocatorT_unsigned_int_t_t-method $,_p_stringp-method $<-,_p_OpenBabel__DoubleType-method $<-,_p_OpenBabel__FptIndexHeader-method $<-,_p_OpenBabel__OBAtom-method $<-,_p_OpenBabel__OBAtomAtomIter-method $<-,_p_OpenBabel__OBAtomBondIter-method $<-,_p_OpenBabel__OBBond-method $<-,_p_OpenBabel__OBFFCalculation2-method $<-,_p_OpenBabel__OBFFCalculation3-method $<-,_p_OpenBabel__OBFFCalculation4-method $<-,_p_OpenBabel__OBFFConstraint-method $<-,_p_OpenBabel__OBFFParameter-method $<-,_p_OpenBabel__OBInternalCoord-method $<-,_p_OpenBabel__OBMolAtomBFSIter-method $<-,_p_OpenBabel__OBMolAtomDFSIter-method $<-,_p_OpenBabel__OBMolAtomIter-method $<-,_p_OpenBabel__OBMolBondBFSIter-method $<-,_p_OpenBabel__OBMolBondIter-method $<-,_p_OpenBabel__OBMolRingIter-method $<-,_p_OpenBabel__OBResidueAtomIter-method $<-,_p_OpenBabel__OBRing-method $<-,_p_OpenBabel__OBUnitCell-method $<-,_p_std__pairT_unsigned_int_unsigned_int_t-method length,SWIGArray-method [,ExternalReference-method [<-,ExternalReference-method [[<-,_p_OpenBabel__DoubleType,character-method [[<-,_p_OpenBabel__FptIndexHeader,character-method [[<-,_p_OpenBabel__OBAtom,character-method [[<-,_p_OpenBabel__OBAtomAtomIter,character-method [[<-,_p_OpenBabel__OBAtomBondIter,character-method [[<-,_p_OpenBabel__OBBond,character-method [[<-,_p_OpenBabel__OBFFCalculation2,character-method [[<-,_p_OpenBabel__OBFFCalculation3,character-method [[<-,_p_OpenBabel__OBFFCalculation4,character-method [[<-,_p_OpenBabel__OBFFConstraint,character-method [[<-,_p_OpenBabel__OBFFParameter,character-method [[<-,_p_OpenBabel__OBInternalCoord,character-method [[<-,_p_OpenBabel__OBMolAtomBFSIter,character-method [[<-,_p_OpenBabel__OBMolAtomDFSIter,character-method [[<-,_p_OpenBabel__OBMolAtomIter,character-method [[<-,_p_OpenBabel__OBMolBondBFSIter,character-method [[<-,_p_OpenBabel__OBMolBondIter,character-method [[<-,_p_OpenBabel__OBMolRingIter,character-method [[<-,_p_OpenBabel__OBResidueAtomIter,character-method [[<-,_p_OpenBabel__OBRing,character-method [[<-,_p_OpenBabel__OBUnitCell,character-method [[<-,_p_std__pairT_unsigned_int_unsigned_int_t,character-method |
| Properties from OpenBabel | prop_OB |
| SMARTS Search | smartsSearch_OB |
