Back to Mac ARM64 build report for BioC 3.19
AB[C]DEFGHIJKLMNOPQRSTUVWXYZ

This page was generated on 2024-05-07 11:32:31 -0400 (Tue, 07 May 2024).

HostnameOSArch (*)R versionInstalled pkgs
kjohnson3macOS 13.6.5 Venturaarm644.4.0 (2024-04-24) -- "Puppy Cup" 4461
Click on any hostname to see more info about the system (e.g. compilers)      (*) as reported by 'uname -p', except on Windows and Mac OS X

Package 328/2300HostnameOS / ArchINSTALLBUILDCHECKBUILD BIN
ChemmineR 3.56.0  (landing page)
Thomas Girke
Snapshot Date: 2024-05-06 14:00:02 -0400 (Mon, 06 May 2024)
git_url: https://git.bioconductor.org/packages/ChemmineR
git_branch: RELEASE_3_19
git_last_commit: 4a63c5e
git_last_commit_date: 2024-04-30 10:18:53 -0400 (Tue, 30 Apr 2024)
kjohnson3macOS 13.6.5 Ventura / arm64  OK    OK    WARNINGS    OK  UNNEEDED, same version is already published

CHECK results for ChemmineR on kjohnson3


To the developers/maintainers of the ChemmineR package:
- Use the following Renviron settings to reproduce errors and warnings.
- If 'R CMD check' started to fail recently on the Linux builder(s) over a missing dependency, add the missing dependency to 'Suggests:' in your DESCRIPTION file. See Renviron.bioc for more information.

raw results


Summary

Package: ChemmineR
Version: 3.56.0
Command: /Library/Frameworks/R.framework/Resources/bin/R CMD check --install=check:ChemmineR.install-out.txt --library=/Library/Frameworks/R.framework/Resources/library --no-vignettes --timings ChemmineR_3.56.0.tar.gz
StartedAt: 2024-05-06 20:18:22 -0400 (Mon, 06 May 2024)
EndedAt: 2024-05-06 20:19:05 -0400 (Mon, 06 May 2024)
EllapsedTime: 43.5 seconds
RetCode: 0
Status:   WARNINGS  
CheckDir: ChemmineR.Rcheck
Warnings: 1

Command output

##############################################################################
##############################################################################
###
### Running command:
###
###   /Library/Frameworks/R.framework/Resources/bin/R CMD check --install=check:ChemmineR.install-out.txt --library=/Library/Frameworks/R.framework/Resources/library --no-vignettes --timings ChemmineR_3.56.0.tar.gz
###
##############################################################################
##############################################################################


* using log directory ‘/Users/biocbuild/bbs-3.19-bioc-mac-arm64/meat/ChemmineR.Rcheck’
* using R version 4.4.0 (2024-04-24)
* using platform: aarch64-apple-darwin20
* R was compiled by
    Apple clang version 14.0.0 (clang-1400.0.29.202)
    GNU Fortran (GCC) 12.2.0
* running under: macOS Ventura 13.6.5
* using session charset: UTF-8
* using option ‘--no-vignettes’
* checking for file ‘ChemmineR/DESCRIPTION’ ... OK
* checking extension type ... Package
* this is package ‘ChemmineR’ version ‘3.56.0’
* checking package namespace information ... OK
* checking package dependencies ... NOTE
Package which this enhances but not available for checking: ‘ChemmineOB’
* 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
* used C++ compiler: ‘Apple clang version 15.0.0 (clang-1500.1.0.2.5)’
* used SDK: ‘MacOSX11.3.sdk’
* 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:
  ‘png’
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 code 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 whether startup messages can be suppressed ... OK
* checking dependencies in R code ... NOTE
'library' or 'require' calls in package code:
  ‘ChemmineDrugs’ ‘ChemmineOB’ ‘fmcsR’ ‘png’ ‘RPostgreSQL’ ‘RSQLite’
  ‘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.
Unavailable namespace imported from by a ':::' call: ‘ChemmineOB’
  See the note in ?`:::` about the use of this operator.
* 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’
DUD: no visible global function definition for ‘download.file’
DUD: no visible global function definition for ‘untar’
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’
sdf2image: no visible global function definition for ‘convertToImage’
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 browseURL C1 C1.1 C2 C2.1 canonicalNumbering_OB clusterApplyLB
  clusterExport combn convertFormat convertFormatFile convertToImage
  data dev.off download.file error exactMass_OB fingerprint_OB fmcs
  forEachMol pdf postgresqlCopyInDataframe postgresqlgetResult
  postgresqlpqExec postgresqlQuoteId postgresqlTableRef 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 ... NOTE
checkRd: (-1) cmp.duplicated.Rd:29: Escaped LaTeX specials: \$
* checking Rd metadata ... OK
* checking Rd cross-references ... OK
* checking for missing documentation entries ... WARNING
Undocumented code objects:
  ‘sdfid<-’
Undocumented S4 methods:
  generic '[' and siglist 'ExternalReferenceSwig'
  generic '[<-' and siglist 'ExternalReferenceSwig'
  generic '$' and siglist '_p_Descriptors'
  generic 'coerce' and siglist 'ExternalReferenceSwig,character'
  generic 'length' and siglist 'SWIGArray'
  generic 'sdfid<-' and siglist 'SDFset'
All user-level objects in a package (including S4 classes and methods)
should have documentation entries.
See chapter ‘Writing R documentation files’ in the ‘Writing R
Extensions’ manual.
* checking for code/documentation mismatches ... OK
* checking Rd \usage sections ... OK
* checking Rd contents ... NOTE
Argument items with no description in Rd file 'cmp.search.Rd':
  ‘visualize’ ‘visualize.browse’ ‘visualize.query’
* 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 ‘/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/ChemmineR/libs/ChemmineR.so’:
  Found ‘__ZNSt3__14cerrE’, possibly from ‘std::cerr’ (C++)
  Found ‘__ZNSt3__14coutE’, 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 nor [v]sprintf. 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 ... OK
* checking running R code from vignettes ... SKIPPED
* checking re-building of vignette outputs ... SKIPPED
* checking PDF version of manual ... OK
* DONE

Status: 1 WARNING, 7 NOTEs
See
  ‘/Users/biocbuild/bbs-3.19-bioc-mac-arm64/meat/ChemmineR.Rcheck/00check.log’
for details.


Installation output

ChemmineR.Rcheck/00install.out

##############################################################################
##############################################################################
###
### Running command:
###
###   /Library/Frameworks/R.framework/Resources/bin/R CMD INSTALL ChemmineR
###
##############################################################################
##############################################################################


* installing to library ‘/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library’
* installing *source* package ‘ChemmineR’ ...
** using staged installation
** libs
using C++ compiler: ‘Apple clang version 15.0.0 (clang-1500.1.0.2.5)’
using SDK: ‘MacOSX11.3.sdk’
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c DisjointSets.cpp -o DisjointSets.o
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c cluster.cc -o cluster.o
cluster.cc:49:13: warning: unused function 'prepare_neighbors' [-Wunused-function]
void static prepare_neighbors(const char* nbr_file, int skip, int p)
            ^
1 warning generated.
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c cstrsplit.cc -o cstrsplit.o
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c desc.cc -o desc.o
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c fingerprints.cc -o fingerprints.o
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c formats.cc -o formats.o
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c molecule.cc -o molecule.o
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c r_wrap.cc -o r_wrap.o
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c script.cc -o script.o
clang++ -arch arm64 -std=gnu++17 -I"/Library/Frameworks/R.framework/Resources/include" -DNDEBUG  -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/Rcpp/include' -I'/Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/library/BH/include' -I/opt/R/arm64/include   -DNO_MAIN -DNO_DEBUG -fPIC  -falign-functions=64 -Wall -g -O2   -c similarity.cc -o similarity.o
clang++ -arch arm64 -std=gnu++17 -dynamiclib -Wl,-headerpad_max_install_names -undefined dynamic_lookup -L/Library/Frameworks/R.framework/Resources/lib -L/opt/R/arm64/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 -F/Library/Frameworks/R.framework/.. -framework R -Wl,-framework -Wl,CoreFoundation
installing to /Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/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)

Tests output

ChemmineR.Rcheck/tests/runTests.Rout


R version 4.4.0 (2024-04-24) -- "Puppy Cup"
Copyright (C) 2024 The R Foundation for Statistical Computing
Platform: aarch64-apple-darwin20

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 0 0
Error in DEACTIVATED("local test") : local test
In addition: There were 13 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(paste(list(...), sep, collapse, recycle0)) :
  closing unused connection 6 (<-localhost:11569)
2: In .Internal(paste(list(...), sep, collapse, recycle0)) :
  closing unused connection 5 (<-localhost:11569)
3: In .Internal(paste(list(...), sep, collapse, recycle0)) :
  closing unused connection 4 (<-localhost:11569)
Timing stopped at: 0 0 0
Error in DEACTIVATED("this test requires ChemmineOB, but not available") : 
  this test requires ChemmineOB, but not available
Timing stopped at: 0 0 0
Error in DEACTIVATED("this test requires ChemmineOB, but not available") : 
  this test requires ChemmineOB, but not available
Timing stopped at: 0 0 0
Error in DEACTIVATED("this test requires ChemmineOB, but not available") : 
  this test requires ChemmineOB, but not available
Timing stopped at: 0 0.001 0
Error in DEACTIVATED("this test requires ChemmineOB, but not available") : 
  this test requires ChemmineOB, but not available
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 0 0
Error in DEACTIVATED("this test requires ChemmineOB, but not available") : 
  this test requires ChemmineOB, but not available
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
Timing stopped at: 0 0 0
Error in DEACTIVATED("Causes SSL protocol version error on BioC") : 
  Causes SSL protocol version error on BioC
Timing stopped at: 0 0 0
Error in DEACTIVATED("this test requires ChemmineOB, but not available") : 
  this test requires ChemmineOB, but not available
Timing stopped at: 0 0 0
Error in DEACTIVATED("this test requires ChemmineOB, but not installed") : 
  this test requires ChemmineOB, but not installed


RUNIT TEST PROTOCOL -- Mon May  6 20:19:00 2024 
*********************************************** 
Number of test functions: 16 
Number of deactivated test functions: 15 
Number of errors: 0 
Number of failures: 0 

 
1 Test Suite : 
ChemmineR RUnit Tests - 16 test functions, 0 errors, 0 failures
Number of test functions: 16 
Number of deactivated test functions: 15 
Number of errors: 0 
Number of failures: 0 
> 
> proc.time()
   user  system elapsed 
  3.541   0.365   4.226 

Example timings

ChemmineR.Rcheck/ChemmineR-Ex.timings

nameusersystemelapsed
AP-class0.0990.0380.152
APset-class0.1330.0370.170
ExtSDF-class0.0000.0000.001
FP-class0.0190.0020.021
FPset-class0.0780.0120.090
SDF-class0.0150.0040.018
SDF2apcmp0.0080.0000.009
SDFDataTable000
SDFset-class0.0790.0140.094
SDFset2SDF0.0180.0040.023
SDFset2list0.0140.0150.029
SDFstr-class0.0720.0020.074
SMI-class0.0010.0010.001
SMIset-class0.0010.0010.002
addDescriptorType000
addNewFeatures0.8360.0670.903
ap0.0230.0060.029
apfp0.0010.0010.001
apset0.0020.0000.002
apset2descdb0.0850.0380.127
atomblock0.0210.0080.029
atomcount0.0460.0030.048
atomprop0.0010.0010.001
atomsubset0.0080.0000.009
batchByIndex000
bondblock0.0200.0040.024
bonds0.0090.0020.011
browseJob000
bufferLines000
bufferResultSet0.0000.0000.001
byCluster0.2510.0160.267
canonicalNumbering000
canonicalize000
cid0.0070.0010.008
cluster.sizestat0.1670.0190.187
cluster.visualize0.2080.0140.221
cmp.cluster0.5720.0410.614
cmp.duplicated0.0150.0010.016
cmp.parse0.0140.0010.015
cmp.parse10.0000.0010.001
cmp.search0.2240.0150.238
cmp.similarity0.0060.0010.006
conMA0.0150.0080.023
connections0.0680.0030.071
datablock0.0550.0060.061
datablock2ma0.0120.0020.013
db.explain0.0110.0040.015
db.subset0.0010.0010.002
dbTransaction0.0070.0020.009
desc2fp0.0260.0020.029
draw_sdf0.1860.0080.196
exactMassOB000
findCompounds0.7770.0160.792
findCompoundsByName0.0840.0050.089
fingerprintOB000
fold0.0000.0010.000
foldCount0.0000.0000.001
fp2bit0.0860.0100.096
fpSim0.0880.0100.098
fptype000
fromNNMatrix0.2440.0290.273
genAPDescriptors0.0070.0000.007
genParameters0.0900.0060.096
generate3DCoords000
getAllCompoundIds0.0840.0040.089
getAtomAttr000
getBondAttr000
getCompoundFeatures0.6570.0180.674
getCompoundNames0.0860.0040.090
getCompounds0.0910.0060.097
getIds000
grepSDFset0.0160.0010.017
groups0.0320.0030.036
header0.0270.0020.029
initDb0.0060.0020.008
jarvisPatrick0.5500.0620.612
jobToken-class0.0000.0010.000
largestComponent000
launchCMTool000
listCMTools000
listFeatures0.0910.0050.096
loadSdf0.7470.0280.776
makeUnique0.0060.0010.008
maximallyDissimilar0.0520.0030.056
nearestNeighbors0.3230.0480.370
numBits000
obmol0.0000.0010.000
openBabelPlot000
parBatchByIndex000
plotStruc0.0600.0050.065
propOB000
pubchemCidToSDF000
pubchemFPencoding0.0010.0010.001
pubchemInchi2cid000
pubchemInchikey2sdf000
pubchemName2CID000
pubchemSDFSearch000
pubchemSmilesSearch000
read.AP0.0060.0000.007
read.SDFindex0.0060.0000.006
read.SDFset0.1490.0030.151
read.SDFstr0.2170.0040.221
read.SMIset0.0000.0010.001
regenerateCoords000
result000
rings0.1570.0060.162
sdf.subset000
sdf.visualize0.0060.0000.007
sdf2ap0.0910.0600.150
sdf2list0.0080.0070.015
sdf2smiles000
sdf2str0.0100.0030.012
sdfStream0.0060.0010.006
sdfid0.0070.0010.007
sdfsample0.0100.0020.012
sdfstr2list0.1870.1620.351
searchSim000
searchString000
selectInBatches000
setPriorities000
smartsSearchOB0.0000.0000.001
smiles2sdf0.0010.0000.000
smisample0.0000.0010.001
status000
toolDetails000
trimNeighbors0.4310.0450.476
validSDF0.0080.0010.008
view0.0120.0020.014
write.SDF0.0360.0020.040
write.SDFsplit0.0070.0000.007
write.SMI0.0000.0010.001