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  "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.",
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        "$,_p_OpenBabel__OBMolPairIter-method",
        "$,_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"
    },
    {
      "shlib": "libstdc++",
      "package": "libstdc++6",
      "source": "gcc",
      "version": "16-20260322-1ubuntu1",
      "name": "c++",
      "homepage": "http://gcc.gnu.org/",
      "description": "GNU Standard C++ Library v3"
    }
  ],
  "_vignettes": [
    {
      "source": "ChemmineOB.Rmd",
      "filename": "ChemmineOB.html",
      "title": "ChemmineOB: Interface to a Subset of OpenBabel Functionalities",
      "author": "Authors: Kevin Horan, Thomas Girke",
      "engine": "knitr::rmarkdown",
      "headings": [
        "Introduction",
        "Installation",
        "Limitations on Windows",
        "User Manual in ChemmineR Vignette",
        "SWIG Interface (For R developers)",
        "Version Information",
        "Funding",
        "References"
      ],
      "created": "2014-02-18 22:33:57",
      "modified": "2024-08-02 14:40:38",
      "commits": 16
    }
  ],
  "_score": 8.299833169660815,
  "_indexed": true,
  "_nocasepkg": "chemmineob",
  "_universes": [
    "bioc",
    "tgirke",
    "girke-lab"
  ],
  "_binaries": [
    {
      "r": "4.7.0",
      "os": "linux",
      "version": "1.51.0",
      "date": "2026-11-01T13:29:39.000Z",
      "distro": "resolute",
      "arch": "aarch64",
      "commit": "8d8e6c1c7fcccb54f7b6f26ecc24c0fcb90917d0",
      "fileid": "https://r2.ropensci.org/4991dbc1496ba9571ed5424a9ebcb73122a4bbab008d129fb47731513091824c",
      "status": "success",
      "check": "WARNING",
      "buildurl": "https://github.com/r-universe/bioc/actions/runs/41309506427"
    },
    {
      "r": "4.7.0",
      "os": "linux",
      "version": "1.51.0",
      "date": "2026-11-01T13:59:12.000Z",
      "distro": "resolute",
      "arch": "x86_64",
      "commit": "8d8e6c1c7fcccb54f7b6f26ecc24c0fcb90917d0",
      "fileid": "https://r2.ropensci.org/398d705d0b2635521084b74cafa5b8de7ce4abd34897caee6fddc3062a53077f",
      "status": "success",
      "check": "WARNING",
      "buildurl": "https://github.com/r-universe/bioc/actions/runs/41309506427"
    },
    {
      "r": "4.6.2",
      "os": "linux",
      "version": "1.51.0",
      "date": "2026-11-01T13:29:50.000Z",
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      "arch": "aarch64",
      "commit": "8d8e6c1c7fcccb54f7b6f26ecc24c0fcb90917d0",
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      "status": "success",
      "check": "WARNING",
      "buildurl": "https://github.com/r-universe/bioc/actions/runs/41309506427"
    },
    {
      "r": "4.6.2",
      "os": "linux",
      "version": "1.51.0",
      "date": "2026-11-01T13:58:22.000Z",
      "distro": "resolute",
      "arch": "x86_64",
      "commit": "8d8e6c1c7fcccb54f7b6f26ecc24c0fcb90917d0",
      "fileid": "https://r2.ropensci.org/0153fe4f36ff91a62c292fd02cf2286632afe67cb64e4983b84edf6ae0afa34b",
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  ]
}