{
  "_id": "6ad3393762c1581dfb2fad8b",
  "Package": "RxnSim",
  "Type": "Package",
  "Title": "Functions to Compute Chemical and Chemical Reaction Similarity",
  "Version": "1.0.4",
  "Date": "2023-07-15",
  "Authors@R": "person(\"Varun\", \"Giri\", role=c(\"aut\", \"cre\"), email=\"varungiri@gmail.com\")",
  "Maintainer": "Varun Giri <varungiri@gmail.com>",
  "Description": "Methods to compute chemical similarity between two or more\nreactions and molecules. Allows masking of chemical\nsubstructures for weighted similarity computations. Uses\npackages 'rCDK' and 'fingerprint' for cheminformatics\nfunctionality. Methods for reaction similarity and\nsub-structure masking are as described in: Giri et al. (2015)\n<doi:10.1093/bioinformatics/btv416>.",
  "License": "GPL-3",
  "Author": "Varun Giri [aut, cre]",
  "NeedsCompilation": "no",
  "Config/pak/sysreqs": "make default-jdk libpng-dev",
  "Repository": "https://varungiri.r-universe.dev",
  "Date/Publication": "2023-07-19 15:47:27 UTC",
  "RemoteUrl": "https://github.com/varungiri/rxnsim",
  "RemoteRef": "HEAD",
  "RemoteSha": "e235374befe191864cd6a01fdde37b055a813b4c",
  "Packaged": {
    "Date": "2026-10-17 08:49:18 UTC",
    "User": "root"
  },
  "_user": "varungiri",
  "_type": "src",
  "_file": "RxnSim_1.0.4.tar.gz",
  "_fileid": "https://r2.ropensci.org/f5214a4f7f176a2ef0688e2c08094dce00637fc953ad00be3557e18a03e3787b",
  "_filesize": 352677,
  "_sha256": "f5214a4f7f176a2ef0688e2c08094dce00637fc953ad00be3557e18a03e3787b",
  "_expires": "2027-01-25T09:00:37.000Z",
  "_created": "2026-10-17T08:49:18.000Z",
  "_published": "2026-10-17T09:00:39.309Z",
  "_buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834",
  "_status": "success",
  "_host": "GitHub-Actions",
  "_jobs": [
    {
      "job": 117356344208,
      "time": 112,
      "config": "linux-devel-x86_64",
      "r": "4.7.0",
      "check": "OK",
      "artifact": "12096240778"
    },
    {
      "job": 117356344174,
      "time": 101,
      "config": "linux-release-x86_64",
      "r": "4.6.1",
      "check": "OK",
      "artifact": "12096166127"
    },
    {
      "job": 117356344310,
      "time": 135,
      "config": "macos-oldrel-arm64",
      "r": "4.5.3",
      "check": "OK",
      "artifact": "12096186974"
    },
    {
      "job": 117356344238,
      "time": 146,
      "config": "macos-release-arm64",
      "r": "4.6.1",
      "check": "OK",
      "artifact": "12096216741"
    },
    {
      "job": 117355730037,
      "time": 199,
      "config": "source",
      "r": "4.6.1",
      "check": "OK",
      "artifact": "12095443063"
    },
    {
      "job": 117356344220,
      "time": 88,
      "config": "wasm-release",
      "r": "4.6.0",
      "check": "OK",
      "artifact": "12096071430"
    },
    {
      "job": 117356344232,
      "time": 82,
      "config": "windows-devel-x86_64",
      "r": "4.7.0",
      "check": "OK",
      "artifact": "12096151146"
    },
    {
      "job": 117356344191,
      "time": 78,
      "config": "windows-oldrel-x86_64",
      "r": "4.5.3",
      "check": "OK",
      "artifact": "12095478091"
    },
    {
      "job": 117356344228,
      "time": 63,
      "config": "windows-release-x86_64",
      "r": "4.6.1",
      "check": "OK",
      "artifact": "12095962194"
    }
  ],
  "_upstream": "https://github.com/varungiri/rxnsim",
  "_commit": {
    "id": "e235374befe191864cd6a01fdde37b055a813b4c",
    "author": "Varun Giri <varungiri@gmail.com>",
    "committer": "Varun Giri <varungiri@gmail.com>",
    "message": "Changes to help files.\n",
    "time": 1689781647
  },
  "_maintainer": {
    "name": "Varun Giri",
    "email": "varungiri@gmail.com",
    "login": "varungiri",
    "description": "",
    "uuid": 29435972
  },
  "_distro": "resolute",
  "_registered": true,
  "_dependencies": [
    {
      "package": "R",
      "version": ">= 4.3.0",
      "role": "Depends"
    },
    {
      "package": "methods",
      "role": "Imports"
    },
    {
      "package": "rJava",
      "role": "Imports"
    },
    {
      "package": "fingerprint",
      "role": "Imports"
    },
    {
      "package": "data.table",
      "role": "Imports"
    },
    {
      "package": "rcdk",
      "version": ">= 3.8.1",
      "role": "Imports"
    }
  ],
  "_owner": "varungiri",
  "_selfowned": true,
  "_usedby": 0,
  "_updates": [],
  "_tags": [],
  "_stars": 2,
  "_contributors": [
    {
      "user": "varungiri",
      "count": 10,
      "uuid": 29435972
    }
  ],
  "_userbio": {
    "uuid": 29435972,
    "type": "user",
    "name": "Varun Giri",
    "followers": 1
  },
  "_downloads": {
    "count": 271,
    "source": "https://cranlogs.r-pkg.org/downloads/total/last-month/RxnSim"
  },
  "_devurl": "https://github.com/varungiri/rxnsim",
  "_searchresults": 14,
  "_topics": [
    "openjdk"
  ],
  "_rbuild": "4.6.1",
  "_assets": [
    "extra/citation.cff",
    "extra/citation.html",
    "extra/citation.json",
    "extra/citation.txt",
    "extra/contents.json",
    "extra/manual.pdf",
    "extra/NEWS.html",
    "extra/NEWS.txt",
    "extra/readme.html",
    "extra/readme.md",
    "extra/RxnSim.html"
  ],
  "_homeurl": "https://github.com/varungiri/rxnsim",
  "_realowner": "varungiri",
  "_cranurl": true,
  "_releases": [
    {
      "version": "1.0",
      "date": "2015-03-12"
    },
    {
      "version": "1.0.1",
      "date": "2015-04-08"
    },
    {
      "version": "1.0.2",
      "date": "2017-06-20"
    },
    {
      "version": "1.0.3",
      "date": "2017-07-25"
    },
    {
      "version": "1.0.4",
      "date": "2023-07-20"
    }
  ],
  "_exports": [
    "ms.compute",
    "ms.compute.PCA",
    "ms.compute.sim.matrix",
    "ms.mask",
    "rs.clearCache",
    "rs.compute",
    "rs.compute.DB",
    "rs.compute.list",
    "rs.compute.sim.matrix",
    "rs.makeDB",
    "rs.mask"
  ],
  "_help": [
    {
      "page": "RxnSim-package",
      "title": "Functions to compute chemical reaction and molecular similarity",
      "topics": [
        "RxnSim-package",
        "RxnSim",
        "rxnsim"
      ]
    },
    {
      "page": "ms.compute",
      "title": "Computes Similarity of Molecules",
      "topics": [
        "ms.compute",
        "ms.compute.PCA",
        "ms.compute.sim.matrix"
      ]
    },
    {
      "page": "rs.clearCache",
      "title": "Clears Fingerprint Cache",
      "topics": [
        "rs.clearCache"
      ]
    },
    {
      "page": "rs.compute",
      "title": "Computes Similarity of Reactions",
      "topics": [
        "rs.compute",
        "rs.compute.DB",
        "rs.compute.list",
        "rs.compute.sim.matrix"
      ]
    },
    {
      "page": "rs.makeDB",
      "title": "Converts Text File to Reaction Database",
      "topics": [
        "rs.makeDB"
      ]
    },
    {
      "page": "rs.mask",
      "title": "Masks a Sub-structure in Input Molecule or Reaction",
      "topics": [
        "ms.mask",
        "rs.mask"
      ]
    }
  ],
  "_readme": "https://github.com/varungiri/rxnsim/raw/HEAD/README.md",
  "_rundeps": [
    "data.table",
    "fingerprint",
    "iterators",
    "itertools",
    "png",
    "rcdk",
    "rcdklibs",
    "rJava"
  ],
  "_sysdeps": [
    {
      "shlib": "libjvm",
      "package": "openjdk-25-jre-headless",
      "headers": "openjdk-25-jre-headless",
      "source": "openjdk",
      "version": "25.0.4.1+1-1~26.04.4",
      "name": "openjdk",
      "homepage": "https://openjdk.java.net/",
      "description": "OpenJDK Java runtime, using Hotspot JIT (headless)"
    }
  ],
  "_score": 3.146128035678238,
  "_indexed": true,
  "_nocasepkg": "rxnsim",
  "_universes": [
    "varungiri"
  ],
  "_binaries": [
    {
      "r": "4.7.0",
      "os": "linux",
      "version": "1.0.4",
      "date": "2026-10-17T08:51:12.000Z",
      "distro": "resolute",
      "commit": "e235374befe191864cd6a01fdde37b055a813b4c",
      "fileid": "https://r2.ropensci.org/5ca111aa9eb6ded5f914fcf36aafdeaf63d8ff979d406f169ed551a4b8053c31",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834"
    },
    {
      "r": "4.6.1",
      "os": "linux",
      "version": "1.0.4",
      "date": "2026-10-17T08:51:05.000Z",
      "distro": "resolute",
      "commit": "e235374befe191864cd6a01fdde37b055a813b4c",
      "fileid": "https://r2.ropensci.org/d1755f08d52aec3497b5be86428e267f3a288cbace07984a0d4c79b0aaae0668",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834"
    },
    {
      "r": "4.5.3",
      "os": "mac",
      "version": "1.0.4",
      "date": "2026-10-17T08:59:42.000Z",
      "commit": "e235374befe191864cd6a01fdde37b055a813b4c",
      "fileid": "https://r2.ropensci.org/b7d39be17242e3144a853fc39a494a515a44f9adfb5b904ab8ca0b6e728da53c",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834"
    },
    {
      "r": "4.6.1",
      "os": "mac",
      "version": "1.0.4",
      "date": "2026-10-17T08:58:52.000Z",
      "commit": "e235374befe191864cd6a01fdde37b055a813b4c",
      "fileid": "https://r2.ropensci.org/f1212faf1063d83176ad2fd168d0345a9be147c76c4178ac5401f93ab13a0da1",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834"
    },
    {
      "r": "4.6.0",
      "os": "wasm",
      "version": "1.0.4",
      "date": "2026-10-17T08:51:06.000Z",
      "commit": "e235374befe191864cd6a01fdde37b055a813b4c",
      "fileid": "https://r2.ropensci.org/4b0c826fae5f3d45ba3177e63efd2e6561a7242f38903a504e2ac7ef9733890b",
      "status": "success",
      "buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834"
    },
    {
      "r": "4.7.0",
      "os": "win",
      "version": "1.0.4",
      "date": "2026-10-17T08:50:30.000Z",
      "commit": "e235374befe191864cd6a01fdde37b055a813b4c",
      "fileid": "https://r2.ropensci.org/0fe1781a0392d592af210af1db0ebefce4d1955e4998cc76603f0c9f8558adc3",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834"
    },
    {
      "r": "4.5.3",
      "os": "win",
      "version": "1.0.4",
      "date": "2026-10-17T08:50:26.000Z",
      "commit": "e235374befe191864cd6a01fdde37b055a813b4c",
      "fileid": "https://r2.ropensci.org/4b5aa2febd742ae5c2515ea3f6ac6da8b6c3455ee5b4f8db4c044fc8bb1ca583",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834"
    },
    {
      "r": "4.6.1",
      "os": "win",
      "version": "1.0.4",
      "date": "2026-10-17T08:50:18.000Z",
      "commit": "e235374befe191864cd6a01fdde37b055a813b4c",
      "fileid": "https://r2.ropensci.org/111ccc200f45f300766d9869f99e6adbcc456efc9105008b5f3a209db66e1086",
      "status": "success",
      "check": "OK",
      "buildurl": "https://github.com/r-universe/varungiri/actions/runs/39018596834"
    }
  ]
}