Having difficulties generating fingerprints from Rcpi tutorial. any assistance would be greatly appreciated.
From section 3.2 of Rcpi manual, the following steps are successful:
> require(Rcpi)
> fdamdd.smi=system.file('vignettedata/FDAMDD.smi',package='Rcpi')
> x.smi=readMolFromSmi(fdamdd.smi,type='text')
The next step results in error:
> x3=extractDrugOBFP4(x.smi,type='smile')
Error in ChemmineOB::fingerprint_OB("SMI", molecules[i], "FP4") :
unused argument ("FP4")
traceback() yields:
> traceback()
2: ChemmineOB::fingerprint_OB("SMI", molecules[i], "FP4")
1: extractDrugOBFP4(x.smi, type = "smile")
>
I am running openbabel, version 2.3.1, as suggested from post:
ChemmineOB cannot find installed open-babel
sessionInfo() yields:
> sessionInfo()
R version 3.1.2 (2014-10-31)
Platform: x86_64-apple-darwin13.4.0 (64-bit)
locale:
[1] en_US.UTF-8/en_US.UTF-8/en_US.UTF-8/C/en_US.UTF-8/en_US.UTF-8
attached base packages:
[1] parallel stats4 stats graphics grDevices utils datasets
[8] methods base
other attached packages:
[1] Rcpi_1.4.0 ChemmineOB_1.6.1 caret_6.0-57
[4] ggplot2_1.0.1 lattice_0.20-33 ChemmineR_2.18.1
[7] BiocInstaller_1.16.5 AnnotationDbi_1.28.2 GenomeInfoDb_1.2.5
[10] IRanges_2.0.1 S4Vectors_0.4.0 Biobase_2.26.0
[13] BiocGenerics_0.12.1 RSQLite_1.0.0 DBI_0.3.1
loaded via a namespace (and not attached):
[1] Biostrings_2.34.1 bitops_1.0-6 BradleyTerry2_1.0-6
[4] brglm_0.5-9 car_2.0-25 codetools_0.2-14
[7] colorspace_1.2-6 digest_0.6.8 doParallel_1.0.8
[10] fingerprint_3.5.2 fmcsR_1.8.0 foreach_1.4.2
[13] GO.db_3.0.0 GOSemSim_1.24.1 grid_3.1.2
[16] gtable_0.1.2 gtools_3.4.2 iterators_1.0.7
[19] lme4_1.1-10 magrittr_1.5 MASS_7.3-44
[22] Matrix_1.2-2 MatrixModels_0.4-1 mgcv_1.8-7
[25] minqa_1.2.4 munsell_0.4.2 nlme_3.1-122
[28] nloptr_1.0.4 nnet_7.3-11 pbkrtest_0.4-2
[31] plyr_1.8.3 png_0.1-7 proto_0.3-10
[34] quantreg_5.19 rcdk_3.3.2 rcdklibs_1.5.8.4
[37] Rcpp_0.12.1 RCurl_1.95-4.7 reshape2_1.4.1
[40] rJava_0.9-7 rjson_0.2.15 scales_0.3.0
[43] SparseM_1.7 splines_3.1.2 stringi_0.5-5
[46] stringr_1.0.0 tools_3.1.2 XVector_0.6.0
[49] zlibbioc_1.12.0