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| author | Andreas Maunz <andreas@maunz.de> | 2012-10-01 17:35:21 +0200 |
|---|---|---|
| committer | Andreas Maunz <andreas@maunz.de> | 2012-10-01 17:35:21 +0200 |
| commit | 34c6eb7840464d3d2b30982f4d51109faa1e8a3e (patch) | |
| tree | 0da5e5c514be45f5d89b57971c00311963af5697 | |
| parent | bdec94f5e190f0bd03b10bb88f351a13237cdabb (diff) | |
| -rw-r--r-- | lib/parser.rb | 3 | ||||
| -rw-r--r-- | lib/utils.rb | 3 |
2 files changed, 4 insertions, 2 deletions
diff --git a/lib/parser.rb b/lib/parser.rb index 257d250..5ac934c 100644 --- a/lib/parser.rb +++ b/lib/parser.rb @@ -525,7 +525,8 @@ module OpenTox end def split_row(row) - row.chomp.gsub(/["']/,'').split(/\s*[,;\t]\s*/,-1) # -1: do not skip empty cells + CSV.parse(row)[0] + #row.chomp.gsub(/["']/,'').split(/\s*[,;\t]\s*/,-1) # -1: do not skip empty cells end end diff --git a/lib/utils.rb b/lib/utils.rb index 555ac17..d34081b 100644 --- a/lib/utils.rb +++ b/lib/utils.rb @@ -312,7 +312,8 @@ module OpenTox sdf_data = [] params[:compounds].each_with_index { |c_uri, c_idx| cmpd = OpenTox::Compound.new(c_uri) - LOGGER.debug "3D for #{cmpd.to_smiles}" + #LOGGER.debug "3D for #{cmpd.to_smiles}" + LOGGER.debug "3D for #{c_idx}" obconv = OpenBabel::OBConversion.new obmol = OpenBabel::OBMol.new obconv.set_in_format("smi") |