{ "_id": "6aca689efe5cc25786e889f4", "Package": "rQSAR", "Title": "QSAR Modeling with Multiple Algorithms: MLR, PLS, and Random\nForest", "Version": "1.0.0", "Authors@R": "person(\"Oche Ambrose\", \"George\", email = \"ocheab1@gmail.com\", role = c(\"aut\", \"cre\"),\ncomment = c(ORCID = \"0000-0002-3979-6232\"))", "Description": "Quantitative Structure-Activity Relationship (QSAR)\nmodeling is a valuable tool in computational chemistry and drug\ndesign, where it aims to predict the activity or property of\nchemical compounds based on their molecular structure. In this\nvignette, we present the 'rQSAR' package, which provides\nfunctions for variable selection and QSAR modeling using\nMultiple Linear Regression (MLR), Partial Least Squares (PLS),\nand Random Forest algorithms.", "License": "MIT + file LICENSE", "Encoding": "UTF-8", "RoxygenNote": "7.2.3", "VignetteBuilder": "knitr", "NeedsCompilation": "no", "Packaged": { "Date": "2026-10-10 15:33:23 UTC", "User": "root" }, "Author": "Oche Ambrose George [aut, cre]\n()", "Maintainer": "Oche Ambrose George ", "Config/pak/sysreqs": "make default-jdk libicu-dev libpng-dev", "Repository": "https://ocheab.r-universe.dev", "Date/Publication": "2024-04-03 07:14:11 UTC", "RemoteUrl": "https://github.com/cran/rQSAR", "RemoteRef": "HEAD", "RemoteSha": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "_user": "ocheab", "_type": "src", "_file": "rQSAR_1.0.0.tar.gz", "_fileid": "https://r2.ropensci.org/b54264821f4aa433298c53c54b69415efaafdb84bea775d1926aa50a47869685", "_filesize": 569890, "_sha256": "b54264821f4aa433298c53c54b69415efaafdb84bea775d1926aa50a47869685", "_expires": "2027-01-18T16:32:28.000Z", "_created": "2026-10-10T15:33:23.000Z", "_published": "2026-10-10T16:32:30.752Z", "_buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622", "_status": "success", "_host": "GitHub-Actions", "_jobs": [ { "job": 114248180118, "time": 164, "config": "linux-devel-x86_64", "r": "4.7.0", "check": "OK", "artifact": "11674635832" }, { "job": 114248180089, "time": 182, "config": "linux-release-x86_64", "r": "4.6.1", "check": "OK", "artifact": "11674880419" }, { "job": 114248180112, "time": 201, "config": "macos-oldrel-arm64", "r": "4.5.3", "check": "OK", "artifact": "11676505125" }, { "job": 114248180063, "time": 212, "config": "macos-release-arm64", "r": "4.6.1", "check": "OK", "artifact": "11676460158" }, { "job": 114247252675, "time": 273, "config": "source", "r": "4.6.1", "check": "OK", "artifact": "11674780274" }, { "job": 114248180057, "time": 116, "config": "wasm-release", "r": "4.6.0", "check": "OK", "artifact": "11674235906" }, { "job": 114248180142, "time": 126, "config": "windows-devel-x86_64", "r": "4.7.0", "check": "OK", "artifact": "11674935199" }, { "job": 114248180088, "time": 129, "config": "windows-oldrel-x86_64", "r": "4.5.3", "check": "OK", "artifact": "11675110099" }, { "job": 114248180083, "time": 132, "config": "windows-release-x86_64", "r": "4.6.1", "check": "OK", "artifact": "11674600999" } ], "_upstream": "https://github.com/cran/rQSAR", "_commit": { "id": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "author": "Oche Ambrose George ", "committer": "cran-robot ", "message": "version 1.0.0\n", "time": 1712128451 }, "_maintainer": { "name": "Oche Ambrose George", "email": "ocheab1@gmail.com", "login": "ocheab", "description": "Oche Ambrose is an excellent oriented Computational Biologist and an R Developer", "uuid": 49044910, "orcid": "0000-0002-3979-6232" }, "_distro": "resolute", "_registered": true, "_dependencies": [ { "package": "R", "version": ">= 3.6.0", "role": "Depends" }, { "package": "dplyr", "role": "Depends" }, { "package": "corrplot", "role": "Depends" }, { "package": "tibble", "role": "Depends" }, { "package": "gridExtra", "role": "Depends" }, { "package": "utils", "role": "Imports" }, { "package": "rcdk", "version": ">= 3.8.1", "role": "Imports" }, { "package": "ggplot2", "role": "Imports" }, { "package": "caret", "role": "Imports" }, { "package": "pls", "role": "Imports" }, { "package": "randomForest", "role": "Imports" }, { "package": "leaps", "role": "Imports" }, { "package": "stats", "role": "Imports" }, { "package": "rmarkdown", "role": "Suggests" }, { "package": "knitr", "role": "Suggests" } ], "_owner": "cran", "_selfowned": true, "_usedby": 0, "_updates": [], "_tags": [], "_stars": 0, "_contributors": [ { "user": "ocheab", "count": 1, "uuid": 49044910 } ], "_userbio": { "uuid": 49044910, "type": "user", "name": "ocheab", "followers": 1, "description": "Oche Ambrose is an excellent oriented Computational Biologist and an R Developer" }, "_downloads": { "count": 234, "source": "https://cranlogs.r-pkg.org/downloads/total/last-month/rQSAR" }, "_searchresults": 0, "_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/rQSAR.html", "LICENSE" ], "_realowner": "ocheab", "_cranurl": false, "_releases": [ { "version": "1.0.0", "date": "2024-04-02" } ], "_exports": [ "build_qsar_models", "correlation_plots", "generate_descriptors_from_sdf", "perform_variable_selection", "residual_plots" ], "_help": [ { "page": "build_qsar_models", "title": "Build QSAR models with k-fold cross-validation", "topics": [ "build_qsar_models" ] }, { "page": "correlation_plots", "title": "Create correlation plots for QSAR models", "topics": [ "correlation_plots" ] }, { "page": "generate_descriptors_from_sdf", "title": "Generate Molecular Descriptors from SDF File", "topics": [ "generate_descriptors_from_sdf" ] }, { "page": "perform_variable_selection", "title": "Perform variable selection using regression subsets", "topics": [ "perform_variable_selection" ] }, { "page": "residual_plots", "title": "Function to create residual plots with model type labels", "topics": [ "residual_plots" ] } ], "_rundeps": [ "caret", "class", "cli", "clock", "codetools", "corrplot", "cpp11", "data.table", "diagram", "digest", "dplyr", "e1071", "farver", "fingerprint", "foreach", "future", "future.apply", "generics", "ggplot2", "globals", "glue", "gower", "gridExtra", "gtable", "hardhat", "ipred", "isoband", "iterators", "itertools", "KernSmooth", "labeling", "lattice", "lava", "leaps", "lifecycle", "listenv", "lubridate", "magrittr", "MASS", "Matrix", "ModelMetrics", "nlme", "nnet", "numDeriv", "parallelly", "pillar", "pkgconfig", "pls", "plyr", "png", "pROC", "prodlim", "progressr", "proxy", "purrr", "R6", "randomForest", "rcdk", "rcdklibs", "RColorBrewer", "Rcpp", "recipes", "reshape2", "rJava", "rlang", "rpart", "S7", "scales", "shape", "sparsevctrs", "SQUAREM", "stringi", "stringr", "survival", "tibble", "tidyr", "tidyselect", "timechange", "timeDate", "tzdb", "utf8", "vctrs", "viridisLite", "withr" ], "_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)" } ], "_vignettes": [ { "source": "QSAR-Workflow.Rmd", "filename": "QSAR-Workflow.html", "title": "QSAR Workflow", "author": "George Oche Ambrose", "engine": "knitr::rmarkdown", "headings": [ "Introduction", "Background", "Basic Usage", "Variable Selection", "Visualization", "QSAR Modeling", "Conclusion" ], "created": "2024-04-03 07:14:11", "modified": "2024-04-03 07:14:11", "commits": 1 } ], "_score": 2, "_indexed": true, "_nocasepkg": "rqsar", "_universes": [ "ocheab" ], "_binaries": [ { "r": "4.7.0", "os": "linux", "version": "1.0.0", "date": "2026-10-10T15:35:48.000Z", "distro": "resolute", "commit": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "fileid": "https://r2.ropensci.org/95bdd941b71d4163964cc35e80a3b2d3bcf115be8066bd4ca69765a3e78f0478", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622" }, { "r": "4.6.1", "os": "linux", "version": "1.0.0", "date": "2026-10-10T15:35:51.000Z", "distro": "resolute", "commit": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "fileid": "https://r2.ropensci.org/13b370afe804af02f8f56dc76fc7cb16a1c83a19078d73acbb9db83f07996f01", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622" }, { "r": "4.5.3", "os": "mac", "version": "1.0.0", "date": "2026-10-10T16:31:04.000Z", "commit": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "fileid": "https://r2.ropensci.org/b7ed1d97819de1f131da2b068243ebf56a4674a8043016de4c1db30030a1437f", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622" }, { "r": "4.6.1", "os": "mac", "version": "1.0.0", "date": "2026-10-10T16:30:10.000Z", "commit": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "fileid": "https://r2.ropensci.org/f340b22995baab2cd0774080df12164261a529ea2803eed8448f18e01459227b", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622" }, { "r": "4.6.0", "os": "wasm", "version": "1.0.0", "date": "2026-10-10T15:35:43.000Z", "commit": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "fileid": "https://r2.ropensci.org/046753f4ab7d8f93665c36d3c977d3964268b727d2b4b435136131e10561d0e6", "status": "success", "buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622" }, { "r": "4.7.0", "os": "win", "version": "1.0.0", "date": "2026-10-10T15:34:43.000Z", "commit": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "fileid": "https://r2.ropensci.org/efef65bb5e1cb37864d0a136715cecca10de6adef9042742253360907d85ecae", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622" }, { "r": "4.5.3", "os": "win", "version": "1.0.0", "date": "2026-10-10T15:34:42.000Z", "commit": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "fileid": "https://r2.ropensci.org/c0b4dc82ba307fd0c4d3123710ffd21d35c265fcf9e5553378402cbd9e985bfc", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622" }, { "r": "4.6.1", "os": "win", "version": "1.0.0", "date": "2026-10-10T15:34:51.000Z", "commit": "5fcc3a1572b3f76b653b6ac0dab30142bdafc60c", "fileid": "https://r2.ropensci.org/1e382296c66b2becca882d400cbefbd1d753276a833175e09cca2b441ed6d984", "status": "success", "check": "OK", "buildurl": "https://github.com/r-universe/ocheab/actions/runs/38063782622" } ] }