Multiple platform build/check report for BioC 3.6 - CHECK report for ChemmineR on tokay1

Package: ChemmineR

Version: 2.30.2

Command: rm -rf ChemmineR.buildbin-libdir ChemmineR.Rcheck && mkdir ChemmineR.buildbin-libdir ChemmineR.Rcheck && C:\Users\biocbuild\bbs-3.6-bioc\R\bin\R.exe CMD INSTALL --build --merge-multiarch --library=ChemmineR.buildbin-libdir ChemmineR_2.30.2.tar.gz >ChemmineR.Rcheck\00install.out 2>&1 && cp ChemmineR.Rcheck\00install.out ChemmineR-install.out && C:\Users\biocbuild\bbs-3.6-bioc\R\bin\R.exe CMD check --library=ChemmineR.buildbin-libdir --install="check:ChemmineR-install.out" --force-multiarch --no-vignettes --timings ChemmineR_2.30.2.tar.gz

StartedAt: 2018-04-11 22:49:33 -0400 (Wed, 11 Apr 2018)

EndedAt: 2018-04-11 22:53:19 -0400 (Wed, 11 Apr 2018)

EllapsedTime: 226.8 seconds

RetCode: 0

Status: OK

CheckDir: ChemmineR.Rcheck

Warnings: 0

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###
### Running command:
###
###   rm -rf ChemmineR.buildbin-libdir ChemmineR.Rcheck && mkdir ChemmineR.buildbin-libdir ChemmineR.Rcheck && C:\Users\biocbuild\bbs-3.6-bioc\R\bin\R.exe CMD INSTALL --build --merge-multiarch --library=ChemmineR.buildbin-libdir ChemmineR_2.30.2.tar.gz >ChemmineR.Rcheck\00install.out 2>&1 && cp ChemmineR.Rcheck\00install.out ChemmineR-install.out  &&  C:\Users\biocbuild\bbs-3.6-bioc\R\bin\R.exe CMD check --library=ChemmineR.buildbin-libdir --install="check:ChemmineR-install.out" --force-multiarch --no-vignettes --timings ChemmineR_2.30.2.tar.gz
###
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* using log directory 'C:/Users/biocbuild/bbs-3.6-bioc/meat/ChemmineR.Rcheck'
* using R version 3.4.4 (2018-03-15)
* using platform: x86_64-w64-mingw32 (64-bit)
* using session charset: ISO8859-1
* using option '--no-vignettes'
* checking for file 'ChemmineR/DESCRIPTION' ... OK
* checking extension type ... Package
* this is package 'ChemmineR' version '2.30.2'
* 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 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
Package listed in more than one of Depends, Imports, Suggests, Enhances:
  '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
* loading checks for arch 'i386'
** 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
* loading checks for arch 'x64'
** 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'
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_raster: no visible global function definition for 'readPNG'
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'
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 data dev.off
  error exactMass_OB fingerprint_OB fmcs forEachMol pdf
  postgresqlCopyInDataframe postgresqlQuoteId postgresqlTableRef
  postgresqlgetResult postgresqlpqExec postscript prop_OB rainbow
  read.delim read.table readPNG rgb smartsSearch_OB str string
  write.table
Consider adding
  importFrom("grDevices", "dev.off", "pdf", "postscript", "rainbow",
             "rgb")
  importFrom("utils", "browseURL", "combn", "data", "read.delim",
             "read.table", "str", "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 compiled code ... NOTE
Note: information on .o files for i386 is not available
Note: information on .o files for x64 is not available
File 'C:/Users/biocbuild/bbs-3.6-bioc/meat/ChemmineR.buildbin-libdir/ChemmineR/libs/i386/ChemmineR.dll':
  Found 'abort', possibly from 'abort' (C), 'runtime' (Fortran)
  Found 'exit', possibly from 'exit' (C), 'stop' (Fortran)
  Found 'printf', possibly from 'printf' (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 installed files from 'inst/doc' ... OK
* checking files in 'vignettes' ... OK
* checking examples ...
** running examples for arch 'i386' ... OK
** running examples for arch 'x64' ... OK
* checking for unstated dependencies in 'tests' ... OK
* checking tests ...
** running tests for arch 'i386' ...
  Running 'runTests.R'
 OK
** running tests for arch 'x64' ...
  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
  'C:/Users/biocbuild/bbs-3.6-bioc/meat/ChemmineR.Rcheck/00check.log'
for details.


install for i386

* installing *source* package 'ChemmineR' ...
** libs
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -c DisjointSets.cpp -o DisjointSets.o
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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)
             ^
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -c cstrsplit.cc -o cstrsplit.o
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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++)
                 ^
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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++){
                 ^
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -c formats.cc -o formats.o
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -c molecule.cc -o molecule.o
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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;
               ^
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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] = {
             ^
C:/Rtools/mingw_32/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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] = {
             ^
C:/Rtools/mingw_32/bin/g++ -shared -s -static-libgcc -o ChemmineR.dll tmp.def DisjointSets.o cluster.o cstrsplit.o desc.o fingerprints.o formats.o molecule.o r_wrap.o script.o similarity.o -LC:/local323/lib/i386 -LC:/local323/lib -LC:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/bin/i386 -lR
installing to C:/Users/biocbuild/bbs-3.6-bioc/meat/ChemmineR.buildbin-libdir/ChemmineR/libs/i386
** R
** data
** inst
** preparing package for lazy loading
** help
*** installing help indices
  converting help for package 'ChemmineR'
    finding HTML links ... done
    AP-class                                html  
    APset-class                             html  
    ExtSDF-class                            html  
    FP-class                                html  
    FPset-class                             html  
    SDF-class                               html  
    SDF2apcmp                               html  
    SDFset-class                            html  
    SDFset2SDF                              html  
    SDFset2list                             html  
    SDFstr-class                            html  
    SMI-class                               html  
    SMIset-class                            html  
    addDescriptorType                       html  
    addNewFeatures                          html  
    ap                                      html  
    apfp                                    html  
    apset                                   html  
    apset2descdb                            html  
    atomblock                               html  
    atomcount                               html  
    atomprop                                html  
    atomsubset                              html  
    batchByIndex                            html  
    bondblock                               html  
    bonds                                   html  
    browseJob                               html  
    bufferLines                             html  
    bufferResultSet                         html  
    byCluster                               html  
    canonicalNumbering                      html  
    canonicalize                            html  
    cid                                     html  
    cluster.sizestat                        html  
    cluster.visualize                       html  
    cmp.cluster                             html  
    cmp.duplicated                          html  
    cmp.parse                               html  
    cmp.parse1                              html  
    cmp.search                              html  
    cmp.similarity                          html  
    conMA                                   html  
    connections                             html  
    datablock                               html  
    datablock2ma                            html  
    db.explain                              html  
    db.subset                               html  
    dbTransaction                           html  
    desc2fp                                 html  
    draw_sdf                                html  
    exactMassOB                             html  
    findCompounds                           html  
    findCompoundsByName                     html  
    fingerprintOB                           html  
    fold                                    html  
    foldCount                               html  
    fp2bit                                  html  
    fpSim                                   html  
    fptype                                  html  
    fromNNMatrix                            html  
    genAPDescriptors                        html  
    genParameters                           html  
    generate3DCoords                        html  
    getAllCompoundIds                       html  
    getCompoundFeatures                     html  
    getCompoundNames                        html  
    getCompounds                            html  
    getIds                                  html  
    grepSDFset                              html  
    groups                                  html  
    header                                  html  
    initDb                                  html  
    jarvisPatrick                           html  
    jarvisPatrick_c                         html  
    jobToken-class                          html  
    launchCMTool                            html  
    listCMTools                             html  
    listFeatures                            html  
    loadSdf                                 html  
    makeUnique                              html  
    maximallyDissimilar                     html  
    nearestNeighbors                        html  
    numBits                                 html  
    obmol                                   html  
    parBatchByIndex                         html  
    plotStruc                               html  
    propOB                                  html  
    pubchemFPencoding                       html  
    read.AP                                 html  
    read.SDFindex                           html  
    read.SDFset                             html  
    read.SDFstr                             html  
    read.SMIset                             html  
    regenerateCoords                        html  
    result                                  html  
    rings                                   html  
    sdf.subset                              html  
    sdf.visualize                           html  
    sdf2ap                                  html  
    sdf2list                                html  
    sdf2smiles                              html  
    sdf2str                                 html  
    sdfStream                               html  
    sdfid                                   html  
    sdfsample                               html  
    sdfstr2list                             html  
    searchSim                               html  
    searchString                            html  
    selectInBatches                         html  
    setPriorities                           html  
    smartsSearchOB                          html  
    smiles2sdf                              html  
    smisample                               html  
    status                                  html  
    toolDetails                             html  
    trimNeighbors                           html  
    validSDF                                html  
    view                                    html  
    write.SDF                               html  
    write.SDFsplit                          html  
    write.SMI                               html  
** building package indices
** installing vignettes
** testing if installed package can be loaded
In R CMD INSTALL

install for x64

* installing *source* package 'ChemmineR' ...
** libs
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -c DisjointSets.cpp -o DisjointSets.o
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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)
             ^
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -c cstrsplit.cc -o cstrsplit.o
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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++)
                 ^
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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++){
                 ^
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -c formats.cc -o formats.o
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -c molecule.cc -o molecule.o
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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;
               ^
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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] = {
             ^
C:/Rtools/mingw_64/bin/g++  -I"C:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/include" -DNDEBUG  -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/Rcpp/include" -I"C:/Users/biocbuild/bbs-3.6-bioc/R/library/BH/include"   -I"C:/local323/include"  -DNO_MAIN -DNO_DEBUG   -O2 -Wall  -mtune=generic -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] = {
             ^
C:/Rtools/mingw_64/bin/g++ -shared -s -static-libgcc -o ChemmineR.dll tmp.def DisjointSets.o cluster.o cstrsplit.o desc.o fingerprints.o formats.o molecule.o r_wrap.o script.o similarity.o -LC:/local323/lib/x64 -LC:/local323/lib -LC:/Users/BIOCBU˜1/BBS-3˜1.6-B/R/bin/x64 -lR
installing to C:/Users/biocbuild/bbs-3.6-bioc/meat/ChemmineR.buildbin-libdir/ChemmineR/libs/x64
** testing if installed package can be loaded
* MD5 sums
packaged installation of 'ChemmineR' as ChemmineR_2.30.2.zip
* DONE (ChemmineR)
In R CMD INSTALL
In R CMD INSTALL


R version 3.4.4 (2018-03-15) -- "Someone to Lean On"
Copyright (C) 2018 The R Foundation for Statistical Computing
Platform: i386-w64-mingw32/i386 (32-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")
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 0 0
Error in DEACTIVATED("local test") : local test
In addition: There were 15 warnings (use warnings() to see them)
Timing stopped at: 0 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
Error in DEACTIVATED("causing timeout on bioc, disabling for now") : 
  causing timeout on bioc, disabling for now
In addition: Warning messages:
1: In .Internal(gc(verbose, reset)) :
  closing unused connection 5 (<-TOKAY1:11918)
2: In .Internal(gc(verbose, reset)) :
  closing unused connection 4 (<-TOKAY1:11918)
3: In .Internal(gc(verbose, reset)) :
  closing unused connection 3 (<-TOKAY1:11918)
==============================
*** Open Babel Warning  in Init
  Cannot initialize database 'types.txt' which may cause further errors.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
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("requires local files") : requires local files
Timing stopped at: 0 0 0
Error in DEACTIVATED("fails on ubuntu 16.04") : fails on ubuntu 16.04
[1] "rotable bonds: "
CMP1 CMP2 CMP3 CMP4 CMP5 
  24   20   14   30   10 
[1] "650001" "650002" "650003" "650004" "650005"


RUNIT TEST PROTOCOL -- Wed Apr 11 22:52:48 2018 
*********************************************** 
Number of test functions: 22 
Number of deactivated test functions: 6 
Number of errors: 0 
Number of failures: 0 

 
1 Test Suite : 
ChemmineR RUnit Tests - 22 test functions, 0 errors, 0 failures
Number of test functions: 22 
Number of deactivated test functions: 6 
Number of errors: 0 
Number of failures: 0 
> 
> proc.time()
   user  system elapsed 
  15.53    0.60   20.17


R version 3.4.4 (2018-03-15) -- "Someone to Lean On"
Copyright (C) 2018 The R Foundation for Statistical Computing
Platform: x86_64-w64-mingw32/x64 (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")
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 0 0
Error in DEACTIVATED("local test") : local test
In addition: There were 14 warnings (use warnings() to see them)
Timing stopped at: 0 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
Error in DEACTIVATED("causing timeout on bioc, disabling for now") : 
  causing timeout on bioc, disabling for now
In addition: Warning messages:
1: In .Internal(gc(verbose, reset)) :
  closing unused connection 5 (<-TOKAY1:11351)
2: In .Internal(gc(verbose, reset)) :
  closing unused connection 4 (<-TOKAY1:11351)
3: In .Internal(gc(verbose, reset)) :
  closing unused connection 3 (<-TOKAY1:11351)
==============================
*** Open Babel Warning  in Init
  Cannot initialize database 'types.txt' which may cause further errors.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
==============================
*** Open Babel Warning  in Translate
  Cannot perform atom type translation: table cannot find requested types.
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("requires local files") : requires local files
Timing stopped at: 0 0 0
Error in DEACTIVATED("fails on ubuntu 16.04") : fails on ubuntu 16.04
[1] "rotable bonds: "
CMP1 CMP2 CMP3 CMP4 CMP5 
  24   20   14   30   10 
[1] "650001" "650002" "650003" "650004" "650005"


RUNIT TEST PROTOCOL -- Wed Apr 11 22:53:10 2018 
*********************************************** 
Number of test functions: 22 
Number of deactivated test functions: 6 
Number of errors: 0 
Number of failures: 0 

 
1 Test Suite : 
ChemmineR RUnit Tests - 22 test functions, 0 errors, 0 failures
Number of test functions: 22 
Number of deactivated test functions: 6 
Number of errors: 0 
Number of failures: 0 
> 
> proc.time()
   user  system elapsed 
  16.57    0.73   22.07

name	user	system	elapsed
AP-class	0.50	0.05	0.55
APset-class	0.61	0.03	0.64
ExtSDF-class	0	0	0
FP-class	0.11	0.00	0.11
FPset-class	0.33	0.03	0.36
SDF-class	0.05	0.01	0.06
SDF2apcmp	0.01	0.00	0.02
SDFset-class	0.32	0.02	0.32
SDFset2SDF	0.06	0.00	0.07
SDFset2list	0.04	0.02	0.06
SDFstr-class	0.24	0.01	0.25
SMI-class	0.01	0.00	0.02
SMIset-class	0	0	0
addDescriptorType	0	0	0
addNewFeatures	2.47	0.09	2.56
ap	0.08	0.00	0.08
apfp	0	0	0
apset	0.02	0.00	0.01
apset2descdb	0.26	0.04	0.30
atomblock	0.05	0.03	0.08
atomcount	0.22	0.00	0.22
atomprop	0.00	0.01	0.01
atomsubset	0.08	0.00	0.08
batchByIndex	0	0	0
bondblock	0.06	0.02	0.08
bonds	0.03	0.00	0.03
browseJob	0	0	0
bufferLines	0	0	0
bufferResultSet	0	0	0
byCluster	0.55	0.00	0.55
canonicalNumbering	0.17	0.00	0.37
canonicalize	0.06	0.01	0.13
cid	0.01	0.00	0.02
cluster.sizestat	0.39	0.00	0.39
cluster.visualize	0.49	0.00	0.51
cmp.cluster	1.70	0.02	1.72
cmp.duplicated	0.08	0.00	0.08
cmp.parse	0.03	0.00	0.03
cmp.parse1	0	0	0
cmp.search	0.52	0.02	0.53
cmp.similarity	0.01	0.00	0.02
conMA	0.03	0.01	0.04
connections	0.19	0.00	0.30
datablock	0.17	0.00	0.17
datablock2ma	0.05	0.02	0.07
db.explain	0.03	0.00	0.03
db.subset	0.02	0.00	0.01
dbTransaction	0.01	0.01	0.03
desc2fp	0.13	0.03	0.16
draw_sdf	1.40	1.13	2.53
exactMassOB	0.55	0.01	0.67
findCompounds	2.53	0.02	2.55
findCompoundsByName	0.29	0.00	0.29
fingerprintOB	0	0	0
fold	0	0	0
foldCount	0.01	0.00	0.01
fp2bit	0.44	0.05	0.49
fpSim	0.42	0.03	0.45
fptype	0	0	0
fromNNMatrix	0.69	0.00	0.69
genAPDescriptors	0.03	0.00	0.03
genParameters	0.58	0.00	0.58
generate3DCoords	0	0	0
getAllCompoundIds	0.3	0.0	0.3
getCompoundFeatures	0.42	0.00	0.42
getCompoundNames	0.31	0.00	0.31
getCompounds	0.36	0.00	0.35
getIds	0	0	0
grepSDFset	0.09	0.00	0.10
groups	0.31	0.00	0.31
header	0.06	0.00	0.06
initDb	0.02	0.00	0.01
jarvisPatrick	2.68	0.00	2.69
jobToken-class	0	0	0
launchCMTool	0	0	0
listCMTools	0	0	0
listFeatures	0.33	0.01	0.35
loadSdf	2.25	0.05	2.29
makeUnique	0.02	0.00	0.02
maximallyDissimilar	0.2	0.0	0.2
nearestNeighbors	0.86	0.00	0.86
numBits	0	0	0
obmol	0.06	0.00	0.06
parBatchByIndex	0	0	0
plotStruc	0.35	0.02	0.36
propOB	0	0	0
pubchemFPencoding	0	0	0
read.AP	0.03	0.00	0.03
read.SDFindex	0.01	0.00	0.02
read.SDFset	0.61	0.00	0.61
read.SDFstr	0.82	0.00	0.81
read.SMIset	0	0	0
regenerateCoords	0.01	0.00	0.02
result	0	0	0
rings	0.45	0.01	0.47
sdf.subset	0	0	0
sdf.visualize	0.04	0.00	0.03
sdf2ap	0.36	0.00	0.36
sdf2list	0.01	0.02	0.03
sdf2smiles	0	0	0
sdf2str	0.02	0.03	0.04
sdfStream	0.01	0.00	0.02
sdfid	0.03	0.00	0.03
sdfsample	0.03	0.00	0.03
sdfstr2list	0.8	0.2	1.0
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	0	0
status	0	0	0
toolDetails	0	0	0
trimNeighbors	1.13	0.00	1.13
validSDF	0.03	0.00	0.03
view	0.05	0.00	0.05
write.SDF	0.12	0.00	0.12
write.SDFsplit	0.02	0.00	0.02
write.SMI	0.01	0.00	0.01

name	user	system	elapsed
AP-class	0.71	0.03	0.75
APset-class	0.71	0.08	0.78
ExtSDF-class	0	0	0
FP-class	0.1	0.0	0.1
FPset-class	0.5	0.0	0.5
SDF-class	0.04	0.00	0.04
SDF2apcmp	0.02	0.02	0.04
SDFset-class	0.31	0.01	0.32
SDFset2SDF	0.1	0.0	0.1
SDFset2list	0.04	0.02	0.06
SDFstr-class	0.27	0.01	0.28
SMI-class	0	0	0
SMIset-class	0.00	0.02	0.02
addDescriptorType	0	0	0
addNewFeatures	3.14	0.14	3.34
ap	0.06	0.02	0.08
apfp	0	0	0
apset	0.00	0.01	0.01
apset2descdb	0.25	0.05	0.30
atomblock	0.1	0.0	0.1
atomcount	0.17	0.00	0.17
atomprop	0.00	0.01	0.01
atomsubset	0.09	0.00	0.10
batchByIndex	0.02	0.00	0.01
bondblock	0.06	0.00	0.06
bonds	0.01	0.02	0.04
browseJob	0	0	0
bufferLines	0	0	0
bufferResultSet	0	0	0
byCluster	0.69	0.00	0.69
canonicalNumbering	0.17	0.00	1.17
canonicalize	0.08	0.00	0.28
cid	0.01	0.02	0.03
cluster.sizestat	0.46	0.00	0.46
cluster.visualize	0.61	0.00	0.79
cmp.cluster	2	0	2
cmp.duplicated	0.07	0.00	0.08
cmp.parse	0.04	0.00	0.03
cmp.parse1	0	0	0
cmp.search	0.54	0.00	0.55
cmp.similarity	0.02	0.01	0.03
conMA	0.04	0.00	0.05
connections	0.22	0.00	0.22
datablock	0.19	0.00	0.18
datablock2ma	0.06	0.00	0.06
db.explain	0.03	0.00	0.03
db.subset	0.02	0.00	0.02
dbTransaction	0.02	0.00	0.01
desc2fp	0.12	0.01	0.15
draw_sdf	1.75	1.49	3.23
exactMassOB	0.70	0.01	2.08
findCompounds	3.52	0.00	3.51
findCompoundsByName	0.36	0.00	0.36
fingerprintOB	0	0	0
fold	0	0	0
foldCount	0.01	0.00	0.02
fp2bit	0.32	0.00	0.31
fpSim	0.42	0.05	0.47
fptype	0	0	0
fromNNMatrix	0.86	0.00	0.86
genAPDescriptors	0.01	0.00	0.01
genParameters	0.54	0.00	0.54
generate3DCoords	0	0	0
getAllCompoundIds	0.43	0.03	0.46
getCompoundFeatures	0.3	0.0	0.3
getCompoundNames	0.31	0.03	0.35
getCompounds	0.39	0.00	0.39
getIds	0	0	0
grepSDFset	0.08	0.00	0.08
groups	0.2	0.0	0.2
header	0.22	0.00	0.22
initDb	0.00	0.02	0.02
jarvisPatrick	1.61	0.00	1.61
jobToken-class	0	0	0
launchCMTool	0	0	0
listCMTools	0	0	0
listFeatures	0.36	0.01	0.37
loadSdf	2.78	0.05	2.83
makeUnique	0.03	0.00	0.03
maximallyDissimilar	0.23	0.00	0.24
nearestNeighbors	1.02	0.00	1.01
numBits	0	0	0
obmol	0.05	0.00	0.05
parBatchByIndex	0	0	0
plotStruc	0.28	0.00	0.28
propOB	0.00	0.02	0.01
pubchemFPencoding	0	0	0
read.AP	0.03	0.00	0.04
read.SDFindex	0.03	0.00	0.03
read.SDFset	1.05	0.00	1.04
read.SDFstr	1.09	0.00	1.10
read.SMIset	0	0	0
regenerateCoords	0	0	0
result	0	0	0
rings	0.62	0.00	0.63
sdf.subset	0	0	0
sdf.visualize	0.03	0.00	0.03
sdf2ap	0.46	0.06	0.52
sdf2list	0.03	0.00	0.03
sdf2smiles	0	0	0
sdf2str	0.03	0.00	0.03
sdfStream	0.01	0.00	0.01
sdfid	0.02	0.00	0.02
sdfsample	0.03	0.00	0.04
sdfstr2list	0.76	0.14	0.90
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	0	0
status	0	0	0
toolDetails	0	0	0
trimNeighbors	1.58	0.00	1.58
validSDF	0.03	0.00	0.03
view	0.08	0.00	0.08
write.SDF	0.17	0.00	0.17
write.SDFsplit	0.02	0.00	0.02
write.SMI	0	0	0

CHECK report for ChemmineR on tokay1

Summary

Command output

Installation output

Tests output

Example timings