Back to Multiple platform build/check report for BioC 3.11 |
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This page was generated on 2020-10-17 11:54:32 -0400 (Sat, 17 Oct 2020).
TO THE DEVELOPERS/MAINTAINERS OF THE ChemmineR PACKAGE: Please make sure to use the following settings in order to reproduce any error or warning you see on this page. |
Package 272/1905 | Hostname | OS / Arch | INSTALL | BUILD | CHECK | BUILD BIN | ||||||
ChemmineR 3.40.0 Thomas Girke
| malbec2 | Linux (Ubuntu 18.04.4 LTS) / x86_64 | OK | OK | [ OK ] | |||||||
tokay2 | Windows Server 2012 R2 Standard / x64 | OK | OK | ERROR | OK | |||||||
machv2 | macOS 10.14.6 Mojave / x86_64 | OK | OK | WARNINGS | OK |
Package: ChemmineR |
Version: 3.40.0 |
Command: /home/biocbuild/bbs-3.11-bioc/R/bin/R CMD check --install=check:ChemmineR.install-out.txt --library=/home/biocbuild/bbs-3.11-bioc/R/library --no-vignettes --timings ChemmineR_3.40.0.tar.gz |
StartedAt: 2020-10-16 23:44:27 -0400 (Fri, 16 Oct 2020) |
EndedAt: 2020-10-16 23:47:06 -0400 (Fri, 16 Oct 2020) |
EllapsedTime: 158.1 seconds |
RetCode: 0 |
Status: OK |
CheckDir: ChemmineR.Rcheck |
Warnings: 0 |
############################################################################## ############################################################################## ### ### Running command: ### ### /home/biocbuild/bbs-3.11-bioc/R/bin/R CMD check --install=check:ChemmineR.install-out.txt --library=/home/biocbuild/bbs-3.11-bioc/R/library --no-vignettes --timings ChemmineR_3.40.0.tar.gz ### ############################################################################## ############################################################################## * using log directory ‘/home/biocbuild/bbs-3.11-bioc/meat/ChemmineR.Rcheck’ * using R version 4.0.3 (2020-10-10) * using platform: x86_64-pc-linux-gnu (64-bit) * using session charset: UTF-8 * using option ‘--no-vignettes’ * checking for file ‘ChemmineR/DESCRIPTION’ ... OK * checking extension type ... Package * this is package ‘ChemmineR’ version ‘3.40.0’ * checking package namespace information ... OK * checking package dependencies ... OK * checking if this is a source package ... OK * checking if there is a namespace ... OK * checking for hidden files and directories ... OK * checking for portable file names ... OK * checking for sufficient/correct file permissions ... OK * checking whether package ‘ChemmineR’ can be installed ... OK * checking installed package size ... OK * checking package directory ... OK * checking ‘build’ directory ... OK * checking DESCRIPTION meta-information ... NOTE Packages listed in more than one of Depends, Imports, Suggests, Enhances: ‘png’ ‘ChemmineOB’ A package should be listed in only one of these fields. * checking top-level files ... OK * checking for left-over files ... OK * checking index information ... OK * checking package subdirectories ... OK * checking R files for non-ASCII characters ... OK * checking R files for syntax errors ... OK * checking whether the package can be loaded ... OK * checking whether the package can be loaded with stated dependencies ... OK * checking whether the package can be unloaded cleanly ... OK * checking whether the namespace can be loaded with stated dependencies ... OK * checking whether the namespace can be unloaded cleanly ... OK * checking dependencies in R code ... NOTE 'library' or 'require' calls in package code: ‘ChemmineDrugs’ ‘ChemmineOB’ ‘RPostgreSQL’ ‘RSQLite’ ‘fmcsR’ ‘png’ ‘snow’ Please use :: or requireNamespace() instead. See section 'Suggested packages' in the 'Writing R Extensions' manual. Namespace in Imports field not imported from: ‘BiocGenerics’ All declared Imports should be used. * checking S3 generic/method consistency ... OK * checking replacement functions ... OK * checking foreign function calls ... OK * checking R code for possible problems ... NOTE Found the following possibly unsafe calls: File ‘ChemmineR/R/sim.R’: unlockBinding(".progress_bar_int_cnt", environment(.progress_bar)) .data.frame.to.str: no visible global function definition for ‘write.table’ .data.frame.to.str: no visible binding for global variable ‘string’ .parseV3000: no visible binding for global variable ‘AW’ .rings: no visible global function definition for ‘combn’ DUD: no visible global function definition for ‘download.file’ DUD: no visible global function definition for ‘untar’ applyOptions: no visible global function definition for ‘convertFormat’ browseJob: no visible global function definition for ‘browseURL’ canonicalNumbering: no visible global function definition for ‘canonicalNumbering_OB’ canonicalNumberingOB: no visible global function definition for ‘canonicalNumbering_OB’ cluster.visualize: no visible global function definition for ‘rainbow’ cluster.visualize: no visible global function definition for ‘pdf’ cluster.visualize: no visible global function definition for ‘postscript’ cluster.visualize: no visible global function definition for ‘dev.off’ desc2fp: no visible global function definition for ‘data’ draw_sdf: no visible global function definition for ‘rgb’ draw_sdf: no visible global function definition for ‘fmcs’ exactMassOB: no visible global function definition for ‘exactMass_OB’ fingerprintOB: no visible global function definition for ‘fingerprint_OB’ getCompoundFeatures : <anonymous>: no visible global function definition for ‘write.table’ getCompounds: no visible global function definition for ‘str’ getDbConn: no visible global function definition for ‘error’ handle_segs: no visible binding for global variable ‘C1’ handle_segs: no visible binding for global variable ‘C2’ handle_segs: no visible binding for global variable ‘C1.1’ handle_segs: no visible binding for global variable ‘C2.1’ handle_text: no visible binding for global variable ‘C1’ handle_text: no visible binding for global variable ‘C2’ listCMTools: no visible global function definition for ‘read.table’ parBatchByIndex: no visible global function definition for ‘clusterExport’ parBatchByIndex: no visible global function definition for ‘clusterApplyLB’ postgresqlWriteTable: no visible global function definition for ‘postgresqlTableRef’ postgresqlWriteTable: no visible global function definition for ‘postgresqlQuoteId’ postgresqlWriteTable: no visible global function definition for ‘postgresqlpqExec’ postgresqlWriteTable: no visible global function definition for ‘postgresqlCopyInDataframe’ postgresqlWriteTable: no visible global function definition for ‘postgresqlgetResult’ propOB: no visible global function definition for ‘prop_OB’ read.AP: no visible global function definition for ‘read.delim’ sdf2OBMol: no visible global function definition for ‘forEachMol’ sdf2image: no visible global function definition for ‘convertToImage’ sdf2smiles: no visible global function definition for ‘convertFormat’ sdf2smilesOB: no visible global function definition for ‘convertFormat’ sdfStream: no visible global function definition for ‘write.table’ setPriorities: no visible global function definition for ‘clusterExport’ smartsSearchOB: no visible global function definition for ‘smartsSearch_OB’ smile2sdfFile: no visible global function definition for ‘convertFormatFile’ smiles2sdf: no visible global function definition for ‘convertFormat’ smiles2sdfOB: no visible global function definition for ‘convertFormat’ write.SMI: no visible global function definition for ‘write.table’ Undefined global functions or variables: AW C1 C1.1 C2 C2.1 browseURL canonicalNumbering_OB clusterApplyLB clusterExport combn convertFormat convertFormatFile convertToImage data dev.off download.file error exactMass_OB fingerprint_OB fmcs forEachMol pdf postgresqlCopyInDataframe postgresqlQuoteId postgresqlTableRef postgresqlgetResult postgresqlpqExec postscript prop_OB rainbow read.delim read.table rgb smartsSearch_OB str string untar write.table Consider adding importFrom("grDevices", "dev.off", "pdf", "postscript", "rainbow", "rgb") importFrom("utils", "browseURL", "combn", "data", "download.file", "read.delim", "read.table", "str", "untar", "write.table") to your NAMESPACE file. * checking Rd files ... OK * checking Rd metadata ... OK * checking Rd cross-references ... OK * checking for missing documentation entries ... OK * checking for code/documentation mismatches ... OK * checking Rd \usage sections ... OK * checking Rd contents ... OK * checking for unstated dependencies in examples ... OK * checking contents of ‘data’ directory ... OK * checking data for non-ASCII characters ... OK * checking data for ASCII and uncompressed saves ... OK * checking line endings in C/C++/Fortran sources/headers ... OK * checking line endings in Makefiles ... OK * checking compilation flags in Makevars ... OK * checking for GNU extensions in Makefiles ... OK * checking for portable use of $(BLAS_LIBS) and $(LAPACK_LIBS) ... OK * checking use of PKG_*FLAGS in Makefiles ... OK * checking compiled code ... NOTE Note: information on .o files is not available File ‘/home/biocbuild/bbs-3.11-bioc/R/library/ChemmineR/libs/ChemmineR.so’: Found ‘_ZSt4cerr’, possibly from ‘std::cerr’ (C++) Found ‘_ZSt4cout’, possibly from ‘std::cout’ (C++) Compiled code should not call entry points which might terminate R nor write to stdout/stderr instead of to the console, nor use Fortran I/O nor system RNGs. The detected symbols are linked into the code but might come from libraries and not actually be called. See ‘Writing portable packages’ in the ‘Writing R Extensions’ manual. * checking files in ‘vignettes’ ... OK * checking examples ... OK * checking for unstated dependencies in ‘tests’ ... OK * checking tests ... Running ‘runTests.R’ OK * checking for unstated dependencies in vignettes ... OK * checking package vignettes in ‘inst/doc’ ... OK * checking running R code from vignettes ... SKIPPED * checking re-building of vignette outputs ... SKIPPED * checking PDF version of manual ... OK * DONE Status: 4 NOTEs See ‘/home/biocbuild/bbs-3.11-bioc/meat/ChemmineR.Rcheck/00check.log’ for details.
ChemmineR.Rcheck/00install.out
############################################################################## ############################################################################## ### ### Running command: ### ### /home/biocbuild/bbs-3.11-bioc/R/bin/R CMD INSTALL ChemmineR ### ############################################################################## ############################################################################## * installing to library ‘/home/biocbuild/bbs-3.11-bioc/R/library’ * installing *source* package ‘ChemmineR’ ... ** using staged installation ** libs g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c DisjointSets.cpp -o DisjointSets.o g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c cluster.cc -o cluster.o cluster.cc: In function ‘int nbr_intersect(std::vector<int>&, std::vector<int>&)’: cluster.cc:118:11: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] while (i < nbrs1.size() and j < nbrs2.size()) { ~~^~~~~~~~~~~~~~ cluster.cc:118:32: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] while (i < nbrs1.size() and j < nbrs2.size()) { ~~^~~~~~~~~~~~~~ cluster.cc: In function ‘int contains(int, std::vector<int>&)’: cluster.cc:131:17: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i < list.size(); i++) ~~^~~~~~~~~~~~~ cluster.cc: In function ‘DisjointSets cluster(int, int, int, int)’: cluster.cc:267:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for (int j = 0; j < nbr_list[i].size(); j ++) { ~~^~~~~~~~~~~~~~~~~~~~ cluster.cc: In function ‘void loadNNMatrix(int, int, int, SEXP)’: cluster.cc:284:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(unsigned i=0; i<N; i++) //rows ~^~ cluster.cc:298:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] if(nbrs.size() < minNbrs) // will end up a singleton ~~~~~~~~~~~~^~~~~~~~~ cluster.cc: In function ‘void loadNNList(int, int, SEXP)’: cluster.cc:314:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(unsigned i=0; i<N; i++) //rows ~^~ cluster.cc:332:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] if(nbrs.size() < minNbrs) // will end up a singleton ~~~~~~~~~~~~^~~~~~~~~ cluster.cc: In function ‘SEXPREC* jarvis_patrick(SEXP, SEXP, SEXP, SEXP, SEXP)’: cluster.cc:390:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(unsigned i=0; i<N; i++){ ~^~ cluster.cc: At global scope: cluster.cc:49:13: warning: ‘void prepare_neighbors(const char*, int, int)’ defined but not used [-Wunused-function] void static prepare_neighbors(const char* nbr_file, int skip, int p) ^~~~~~~~~~~~~~~~~ g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c cstrsplit.cc -o cstrsplit.o In file included from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/bind/mem_fn.hpp:25:0, from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/mem_fn.hpp:22, from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/function/detail/prologue.hpp:18, from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/function.hpp:30, from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/algorithm/string/detail/find_iterator.hpp:18, from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/algorithm/string/find_iterator.hpp:24, from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/algorithm/string/iter_find.hpp:27, from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/algorithm/string/split.hpp:16, from /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/algorithm/string.hpp:23, from cstrsplit.cc:7: /home/biocbuild/bbs-3.11-bioc/R/library/BH/include/boost/get_pointer.hpp:48:40: warning: ‘template<class> class std::auto_ptr’ is deprecated [-Wdeprecated-declarations] template<class T> T * get_pointer(std::auto_ptr<T> const& p) ^~~~~~~~ In file included from /usr/include/c++/7/bits/locale_conv.h:41:0, from /usr/include/c++/7/locale:43, from /usr/include/c++/7/iomanip:43, from /home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include/RcppCommon.h:52, from /home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include/Rcpp.h:27, from cstrsplit.cc:2: /usr/include/c++/7/bits/unique_ptr.h:51:28: note: declared here template<typename> class auto_ptr; ^~~~~~~~ g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c desc.cc -o desc.o desc.cc: In function ‘SEXPREC* genAPDescriptor(SEXP)’: desc.cc:249:17: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i < descs.size(); i++) ~~^~~~~~~~~~~~~~ g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c fingerprints.cc -o fingerprints.o fingerprints.cc: In function ‘SEXPREC* uniquifyAtomPairs(SEXP)’: fingerprints.cc:138:17: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i < aps.size(); i++) ~~^~~~~~~~~~~~ fingerprints.cc:145:17: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i < aps.size(); i++){ ~~^~~~~~~~~~~~ fingerprints.cc:158:17: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i < aps.size(); i++){ ~~^~~~~~~~~~~~ g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c formats.cc -o formats.o g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c molecule.cc -o molecule.o g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c r_wrap.cc -o r_wrap.o r_wrap.cc: In function ‘SEXPREC* SWIG_MakePtr(void*, const char*, R_SWIG_Owner)’: r_wrap.cc:949:15: warning: variable ‘p’ set but not used [-Wunused-but-set-variable] const char *p = typeName; ^ g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c script.cc -o script.o In file included from script.cc:2:0: desc.h:39:13: warning: ‘elements’ defined but not used [-Wunused-variable] static char elements[112][3] = { ^~~~~~~~ g++ -std=gnu++11 -I"/home/biocbuild/bbs-3.11-bioc/R/include" -DNDEBUG -I'/home/biocbuild/bbs-3.11-bioc/R/library/Rcpp/include' -I'/home/biocbuild/bbs-3.11-bioc/R/library/BH/include' -I/usr/local/include -DNO_MAIN -DNO_DEBUG -fpic -g -O2 -Wall -c similarity.cc -o similarity.o In file included from similarity.cc:1:0: desc.h:39:13: warning: ‘elements’ defined but not used [-Wunused-variable] static char elements[112][3] = { ^~~~~~~~ g++ -std=gnu++11 -shared -L/home/biocbuild/bbs-3.11-bioc/R/lib -L/usr/local/lib -o ChemmineR.so DisjointSets.o cluster.o cstrsplit.o desc.o fingerprints.o formats.o molecule.o r_wrap.o script.o similarity.o -L/home/biocbuild/bbs-3.11-bioc/R/lib -lR installing to /home/biocbuild/bbs-3.11-bioc/R/library/00LOCK-ChemmineR/00new/ChemmineR/libs ** R ** data ** inst ** byte-compile and prepare package for lazy loading ** help *** installing help indices ** building package indices ** installing vignettes ** testing if installed package can be loaded from temporary location ** checking absolute paths in shared objects and dynamic libraries ** testing if installed package can be loaded from final location ** testing if installed package keeps a record of temporary installation path * DONE (ChemmineR)
ChemmineR.Rcheck/tests/runTests.Rout
R version 4.0.3 (2020-10-10) -- "Bunny-Wunnies Freak Out" Copyright (C) 2020 The R Foundation for Statistical Computing Platform: x86_64-pc-linux-gnu (64-bit) R is free software and comes with ABSOLUTELY NO WARRANTY. You are welcome to redistribute it under certain conditions. Type 'license()' or 'licence()' for distribution details. R is a collaborative project with many contributors. Type 'contributors()' for more information and 'citation()' on how to cite R or R packages in publications. Type 'demo()' for some demos, 'help()' for on-line help, or 'help.start()' for an HTML browser interface to help. Type 'q()' to quit R. > BiocGenerics:::testPackage("ChemmineR") ======= testing fpset =============================================== ======= folding... Loading required package: RSQLite [1] "createing db" [1] "createing db" [1] "loading first half, no features" [1] "createing db" [1] "loading first half,with features" adding new features to existing compounds. This could take a while [1] "loading incomplete features" [1] "loading second half" adding new features to existing compounds. This could take a while [1] "done loading" [1] "createing db" adding new features to existing compounds. This could take a while [1] "found 70 compounds" [1] "found 20 compounds" Timing stopped at: 0.001 0 0 Error in DEACTIVATED("local test") : local test In addition: There were 14 warnings (use warnings() to see them) Timing stopped at: 0.001 0 0 Error in DEACTIVATED("local test only") : local test only found 100 ids [1] 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 [19] 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 [37] 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 [55] 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 [73] 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 [91] 291 292 293 294 295 296 297 298 299 300 starting parBatchByIndex Loading required package: snow int [1:100] 201 202 203 204 205 206 207 208 209 210 ... NULL [1] "results: parBench-sub-1,parBench-sub-2,parBench-sub-3,parBench-sub-4,parBench-sub-5,parBench-sub-6,parBench-sub-7,parBench-sub-8,parBench-sub-9,parBench-sub-10" [1] "loading duplications" loading 1 new compounds, updating 1 compounds fetching features: Timing stopped at: 0 0 0.001 Error in DEACTIVATED("causing timeout on bioc, disabling for now") : causing timeout on bioc, disabling for now In addition: Warning messages: 1: In for (i in seq_along(snames)) { : closing unused connection 6 (<-localhost:11203) 2: In for (i in seq_along(snames)) { : closing unused connection 5 (<-localhost:11203) 3: In for (i in seq_along(snames)) { : closing unused connection 4 (<-localhost:11203) test.formatConversions Timing stopped at: 0 0 0 Error in DEACTIVATED("removed old version of function") : removed old version of function Timing stopped at: 0 0 0 Error in DEACTIVATED("just for manual testing") : just for manual testing Timing stopped at: 0.001 0 0 Error in DEACTIVATED("requires local files") : requires local files Timing stopped at: 0 0 0.001 Error in DEACTIVATED("fails on ubuntu 16.04") : fails on ubuntu 16.04 cid to sdf, length: 2 smiles search, length: 23 sdf search, length: 90 [1] "rotable bonds: " CMP1 CMP2 CMP3 CMP4 CMP5 24 20 14 30 10 [1] "650001" "650002" "650003" "650004" "650005" RUNIT TEST PROTOCOL -- Fri Oct 16 23:46:58 2020 *********************************************** Number of test functions: 24 Number of deactivated test functions: 7 Number of errors: 0 Number of failures: 0 1 Test Suite : ChemmineR RUnit Tests - 24 test functions, 0 errors, 0 failures Number of test functions: 24 Number of deactivated test functions: 7 Number of errors: 0 Number of failures: 0 Warning messages: 1: closing unused connection 5 (https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastsimilarity_2d/smiles/C1CCCCCC1/SDF) 2: closing unused connection 4 (https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/434,435/SDF) > > proc.time() user system elapsed 19.329 0.363 44.490
ChemmineR.Rcheck/ChemmineR-Ex.timings
name | user | system | elapsed | |
AP-class | 0.281 | 0.040 | 0.321 | |
APset-class | 0.263 | 0.040 | 0.303 | |
ExtSDF-class | 0.001 | 0.000 | 0.001 | |
FP-class | 0.079 | 0.000 | 0.080 | |
FPset-class | 0.306 | 0.001 | 0.306 | |
SDF-class | 0.053 | 0.003 | 0.056 | |
SDF2apcmp | 0.021 | 0.000 | 0.022 | |
SDFDataTable | 1.515 | 0.105 | 2.046 | |
SDFset-class | 0.459 | 0.060 | 0.519 | |
SDFset2SDF | 0.115 | 0.004 | 0.119 | |
SDFset2list | 0.070 | 0.024 | 0.094 | |
SDFstr-class | 0.478 | 0.000 | 0.479 | |
SMI-class | 0.004 | 0.000 | 0.003 | |
SMIset-class | 0.002 | 0.004 | 0.006 | |
addDescriptorType | 0 | 0 | 0 | |
addNewFeatures | 4.638 | 0.028 | 4.667 | |
ap | 0.068 | 0.004 | 0.072 | |
apfp | 0.002 | 0.000 | 0.002 | |
apset | 0.003 | 0.000 | 0.003 | |
apset2descdb | 0.261 | 0.036 | 0.296 | |
atomblock | 0.061 | 0.016 | 0.076 | |
atomcount | 0.137 | 0.004 | 0.141 | |
atomprop | 0.003 | 0.000 | 0.003 | |
atomsubset | 0.025 | 0.000 | 0.025 | |
batchByIndex | 0 | 0 | 0 | |
bondblock | 0.069 | 0.008 | 0.077 | |
bonds | 0.027 | 0.000 | 0.027 | |
browseJob | 0 | 0 | 0 | |
bufferLines | 0 | 0 | 0 | |
bufferResultSet | 0 | 0 | 0 | |
byCluster | 0.709 | 0.000 | 0.709 | |
canonicalNumbering | 0.05 | 0.00 | 0.05 | |
canonicalize | 0.048 | 0.000 | 0.048 | |
cid | 0.028 | 0.002 | 0.030 | |
cluster.sizestat | 0.476 | 0.001 | 0.477 | |
cluster.visualize | 0.529 | 0.004 | 0.533 | |
cmp.cluster | 1.670 | 0.012 | 1.682 | |
cmp.duplicated | 0.094 | 0.000 | 0.094 | |
cmp.parse | 0.022 | 0.000 | 0.022 | |
cmp.parse1 | 0 | 0 | 0 | |
cmp.search | 0.472 | 0.000 | 0.472 | |
cmp.similarity | 0.014 | 0.000 | 0.014 | |
conMA | 0.053 | 0.004 | 0.057 | |
connections | 0.260 | 0.000 | 0.301 | |
datablock | 0.204 | 0.001 | 0.205 | |
datablock2ma | 0.029 | 0.000 | 0.028 | |
db.explain | 0.037 | 0.000 | 0.036 | |
db.subset | 0.003 | 0.000 | 0.003 | |
dbTransaction | 0.023 | 0.000 | 0.023 | |
desc2fp | 0.114 | 0.004 | 0.117 | |
draw_sdf | 0.531 | 0.012 | 0.544 | |
exactMassOB | 0.739 | 0.000 | 0.738 | |
findCompounds | 2.681 | 0.008 | 2.690 | |
findCompoundsByName | 0.356 | 0.007 | 0.363 | |
fingerprintOB | 0 | 0 | 0 | |
fold | 0.002 | 0.000 | 0.001 | |
foldCount | 0.001 | 0.000 | 0.001 | |
fp2bit | 0.255 | 0.019 | 0.274 | |
fpSim | 0.424 | 0.012 | 0.436 | |
fptype | 0.001 | 0.001 | 0.001 | |
fromNNMatrix | 0.535 | 0.000 | 0.534 | |
genAPDescriptors | 0.015 | 0.000 | 0.016 | |
genParameters | 0.293 | 0.000 | 0.293 | |
generate3DCoords | 0 | 0 | 0 | |
getAllCompoundIds | 0.325 | 0.000 | 0.326 | |
getCompoundFeatures | 3.187 | 0.004 | 3.190 | |
getCompoundNames | 0.56 | 0.00 | 0.56 | |
getCompounds | 0.527 | 0.000 | 0.527 | |
getIds | 0 | 0 | 0 | |
grepSDFset | 0.069 | 0.000 | 0.069 | |
groups | 0.206 | 0.007 | 0.214 | |
header | 0.108 | 0.001 | 0.109 | |
initDb | 0.033 | 0.000 | 0.032 | |
jarvisPatrick | 2.257 | 0.007 | 2.264 | |
jobToken-class | 0.001 | 0.000 | 0.001 | |
largestComponent | 0.314 | 0.000 | 0.314 | |
launchCMTool | 0 | 0 | 0 | |
listCMTools | 0 | 0 | 0 | |
listFeatures | 0.384 | 0.004 | 0.388 | |
loadSdf | 2.924 | 0.000 | 2.924 | |
makeUnique | 0.016 | 0.000 | 0.017 | |
maximallyDissimilar | 0.176 | 0.000 | 0.177 | |
nearestNeighbors | 0.715 | 0.000 | 0.715 | |
numBits | 0.001 | 0.000 | 0.001 | |
obmol | 0.031 | 0.000 | 0.031 | |
openBabelPlot | 0 | 0 | 0 | |
parBatchByIndex | 0.001 | 0.000 | 0.000 | |
plotStruc | 0.201 | 0.000 | 0.201 | |
propOB | 0.000 | 0.000 | 0.001 | |
pubchemCidToSDF | 0 | 0 | 0 | |
pubchemFPencoding | 0.003 | 0.000 | 0.002 | |
pubchemName2CID | 0.000 | 0.000 | 0.001 | |
pubchemSDFSearch | 0 | 0 | 0 | |
pubchemSmilesSearch | 0 | 0 | 0 | |
read.AP | 0.015 | 0.000 | 0.015 | |
read.SDFindex | 0.015 | 0.000 | 0.015 | |
read.SDFset | 0.585 | 0.000 | 0.585 | |
read.SDFstr | 0.855 | 0.004 | 0.859 | |
read.SMIset | 0.001 | 0.000 | 0.002 | |
regenerateCoords | 0 | 0 | 0 | |
result | 0 | 0 | 0 | |
rings | 0.598 | 0.004 | 0.602 | |
sdf.subset | 0 | 0 | 0 | |
sdf.visualize | 0.015 | 0.000 | 0.016 | |
sdf2ap | 0.253 | 0.032 | 0.285 | |
sdf2list | 0.017 | 0.008 | 0.025 | |
sdf2smiles | 0 | 0 | 0 | |
sdf2str | 0.027 | 0.000 | 0.026 | |
sdfStream | 0.015 | 0.000 | 0.015 | |
sdfid | 0.017 | 0.000 | 0.016 | |
sdfsample | 0.032 | 0.000 | 0.032 | |
sdfstr2list | 0.636 | 0.148 | 0.784 | |
searchSim | 0 | 0 | 0 | |
searchString | 0 | 0 | 0 | |
selectInBatches | 0 | 0 | 0 | |
setPriorities | 0 | 0 | 0 | |
smartsSearchOB | 0 | 0 | 0 | |
smiles2sdf | 0 | 0 | 0 | |
smisample | 0.002 | 0.000 | 0.003 | |
status | 0 | 0 | 0 | |
toolDetails | 0 | 0 | 0 | |
trimNeighbors | 0.984 | 0.000 | 0.984 | |
validSDF | 0.018 | 0.000 | 0.019 | |
view | 0.039 | 0.000 | 0.039 | |
write.SDF | 0.135 | 0.000 | 0.135 | |
write.SDFsplit | 0.011 | 0.004 | 0.015 | |
write.SMI | 0.001 | 0.000 | 0.001 | |