search

workflow4metabolomics / multivariate

PCA, PLS(-DA), and OPLS(-DA)
Other
6 stars 4 forks source link

Fails if SMILES contain # #1

Closed sneumann closed 7 years ago

sneumann commented 7 years ago

Fails on MTBLS2 with 

2017-01-27T12:17:30.909551710Z Error in scan(file = file, what = what, sep = sep, quote = quote, dec = dec,  : 
2017-01-27T12:17:30.909597173Z   line 765 did not have 41 elements
2017-01-27T12:17:30.909601671Z Calls: read.table -> scan
2017-01-27T12:17:30.909628088Z Execution halted

I think because: "X192.06561_639.03" "CHEBI:74932" "C10H9NO3" "COc1cccc(C(O)=O)c1CC#N"

Fix: read.table(..., comment.char = "")