{
  "_id": "6a497bd36d67900babdf71b6",
  "Package": "ChemmineOB",
  "Type": "Package",
  "Title": "R interface to a subset of OpenBabel functionalities",
  "Date": "2026-3-12",
  "Version": "1.51.0",
  "Author": "Kevin Horan, Thomas Girke",
  "Maintainer": "Thomas Girke <thomas.girke@ucr.edu>",
  "Description": "ChemmineOB provides an R interface to a subset of\ncheminformatics functionalities implemented by the OpelBabel\nC++ project. OpenBabel is an open source cheminformatics\ntoolbox that includes utilities for structure format\ninterconversions, descriptor calculations, compound similarity\nsearching and more. ChemineOB aims to make a subset of these\nutilities available from within R. For non-developers,\nChemineOB is primarily intended to be used from ChemmineR as an\nadd-on package rather than used directly.",
  "License": "Artistic-2.0",
  "SystemRequirements": "OpenBabel (>= 3.0.0) with headers\n(http://openbabel.org). Eigen3 with headers.",
  "URL": "https://github.com/girke-lab/ChemmineOB",
  "biocViews": "Cheminformatics, BiomedicalInformatics, Pharmacogenetics,\nPharmacogenomics, MicrotitrePlateAssay, CellBasedAssays,\nVisualization, Infrastructure, DataImport, Clustering,\nProteomics, Metabolomics",
  "VignetteBuilder": "knitr",
  "Config/pak/sysreqs": "libeigen3-dev libopenbabel-dev",
  "Repository": "https://bioc.r-universe.dev",
  "Date/Publication": "2026-04-28 12:38:05 UTC",
  "RemoteUrl": "https://github.com/bioc/ChemmineOB",
  "RemoteRef": "HEAD",
  "RemoteSha": "8d8e6c1c7fcccb54f7b6f26ecc24c0fcb90917d0",
  "NeedsCompilation": "yes",
  "Packaged": {
    "Date": "2026-06-23 19:11:55 UTC",
    "User": "root"
  },
  "_user": "bioc",
  "_type": "src",
  "_file": "ChemmineOB_1.51.0.tar.gz",
  "_fileid": "https://r2.ropensci.org/f4801814c10ce016bdf1d5054a68658aa7d5e4ad781c40b4f914f6ff454a4de1",
  "_filesize": 1221052,
  "_sha256": "f4801814c10ce016bdf1d5054a68658aa7d5e4ad781c40b4f914f6ff454a4de1",
  "_expires": "2026-10-12T21:32:01.000Z",
  "_created": "2026-06-23T19:11:55.000Z",
  "_published": "2026-07-04T21:32:03.789Z",
  "_bioccheck": {
    "error": 4,
    "warning": 6,
    "note": 14
  },
  "_host": "GitHub-Actions",
  "_buildurl": "https://github.com/r-universe/bioc/actions/runs/28050207694",
  "_status": "success",
  "_upstream": "https://github.com/bioc/ChemmineOB",
  "_commit": {
    "id": "8d8e6c1c7fcccb54f7b6f26ecc24c0fcb90917d0",
    "author": "A Wokaty <andres.wokaty@sph.cuny.edu>",
    "committer": "A Wokaty <andres.wokaty@sph.cuny.edu>",
    "message": "bump x.y.z version to odd y following creation of RELEASE_3_23 branch\n",
    "time": 1777379885
  },
  "_maintainer": {
    "name": "Thomas Girke",
    "email": "thomas.girke@ucr.edu",
    "login": "tgirke",
    "description": "",
    "uuid": 1336916
  },
  "_distro": "resolute",
  "_jobs": [
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  "_registered": true,
  "_dependencies": [
    {
      "package": "R",
      "version": ">= 2.15.1",
      "role": "Depends"
    },
    {
      "package": "methods",
      "role": "Depends"
    },
    {
      "package": "BH",
      "role": "LinkingTo"
    },
    {
      "package": "Rcpp",
      "role": "LinkingTo"
    },
    {
      "package": "BiocGenerics",
      "role": "Imports"
    },
    {
      "package": "Rcpp",
      "version": ">= 0.11.0",
      "role": "Imports"
    },
    {
      "package": "ChemmineR",
      "role": "Suggests"
    },
    {
      "package": "BiocStyle",
      "role": "Suggests"
    },
    {
      "package": "knitr",
      "role": "Suggests"
    },
    {
      "package": "knitrBootstrap",
      "role": "Suggests"
    },
    {
      "package": "BiocManager",
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    },
    {
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    },
    {
      "package": "RUnit",
      "role": "Suggests"
    },
    {
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      "role": "Suggests"
    },
    {
      "package": "ChemmineR",
      "version": ">= 2.13.0",
      "role": "Enhances"
    }
  ],
  "_owner": "bioc",
  "_selfowned": true,
  "_usedby": 1,
  "_updates": [
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      "week": "2025-28",
      "n": 2
    },
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    {
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      "n": 1
    },
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  ],
  "_tags": [],
  "_bioc": [
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      "branch": "devel",
      "version": "1.51.0",
      "bioc": "3.24"
    },
    {
      "branch": "release",
      "version": "1.50.0",
      "bioc": "3.23"
    }
  ],
  "_topics": [
    "cheminformatics",
    "biomedicalinformatics",
    "pharmacogenetics",
    "pharmacogenomics",
    "microtitreplateassay",
    "cellbasedassays",
    "visualization",
    "infrastructure",
    "dataimport",
    "clustering",
    "proteomics",
    "metabolomics",
    "openbabel",
    "cpp"
  ],
  "_stars": 10,
  "_contributors": [
    {
      "user": "khoran",
      "count": 129,
      "uuid": 1340344
    },
    {
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      "count": 25,
      "uuid": 2286826
    },
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      "uuid": 1336916
    },
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      "uuid": 2466173
    },
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    },
    {
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      "uuid": 6373953
    }
  ],
  "_userbio": {
    "uuid": 2286807,
    "type": "organization",
    "name": "Bioconductor",
    "followers": 441,
    "description": "Software for the analysis and comprehension of high-throughput genomic data"
  },
  "_mentions": 4,
  "_devurl": "https://github.com/girke-lab/chemmineob",
  "_searchresults": 125,
  "_rbuild": "4.6.0",
  "_assets": [
    "extra/ChemmineOB.html",
    "extra/citation.cff",
    "extra/citation.html",
    "extra/citation.json",
    "extra/citation.txt",
    "extra/contents.json",
    "extra/NEWS.html",
    "extra/NEWS.txt",
    "extra/readme.html",
    "extra/readme.md",
    "LICENSE",
    "manual.pdf"
  ],
  "_homeurl": "https://github.com/girke-lab/chemmineob",
  "_realowner": "bioc",
  "_cranurl": false,
  "_exports": [
    "canonicalNumbering_OB",
    "convertFormat",
    "convertFormatFile",
    "convertToImage",
    "exactMass_OB",
    "fingerprint_OB",
    "forEachMol",
    "prop_OB",
    "smartsSearch_OB"
  ],
  "_help": [
    {
      "page": "canonicalNumbering_OB",
      "title": "Canonical Numbering OB",
      "topics": [
        "canonicalNumbering_OB"
      ]
    },
    {
      "page": "convertFormat",
      "title": "Convert Formats",
      "topics": [
        "convertFormat"
      ]
    },
    {
      "page": "convertFormatFile",
      "title": "Convert Format of Files",
      "topics": [
        "convertFormatFile"
      ]
    },
    {
      "page": "convertToImage",
      "title": "Convert To Image",
      "topics": [
        "convertToImage"
      ]
    },
    {
      "page": "exactMass_OB",
      "title": "Exact Mass (Monoisotopic Mass)",
      "topics": [
        "exactMass_OB"
      ]
    },
    {
      "page": "fingerprint_OB",
      "title": "Fingerprints from OpenBabel",
      "topics": [
        "fingerprint_OB"
      ]
    },
    {
      "page": "forEachMol",
      "title": "For Each Mol",
      "topics": [
        "forEachMol"
      ]
    },
    {
      "page": "OB-classes",
      "title": "Classes from OB",
      "topics": [
        "$,_p_OpenBabel__AliasData-method",
        "$,_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"
      ]
    },
    {
      "page": "prop_OB",
      "title": "Properties from OpenBabel",
      "topics": [
        "prop_OB"
      ]
    },
    {
      "page": "smartsSearch_OB",
      "title": "SMARTS Search",
      "topics": [
        "smartsSearch_OB"
      ]
    }
  ],
  "_readme": "https://github.com/bioc/ChemmineOB/raw/HEAD/README.md",
  "_rundeps": [
    "BH",
    "BiocGenerics",
    "generics",
    "Rcpp"
  ],
  "_sysdeps": [
    {
      "shlib": "libopenbabel",
      "package": "libopenbabel7",
      "headers": "libopenbabel-dev",
      "source": "openbabel",
      "version": "3.1.1+dfsg-11ubuntu5",
      "name": "openbabel",
      "homepage": "https://openbabel.org",
      "description": "Chemical toolbox library"
    },
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