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| author | Christoph Helma <helma@in-silico.ch> | 2020-10-19 22:28:30 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2020-10-19 22:28:30 +0200 |
| commit | 6b05cf7e4f5c0489325b496cbeeb332ec321c5a7 (patch) | |
| tree | ab086f105e0b34842593790f16342fc2d71ce8cc /scripts/pa-table.rb | |
| parent | b340dcd82371cd1493bbc18917e77f839f043c1e (diff) | |
PA Table fixed
Diffstat (limited to 'scripts/pa-table.rb')
| -rwxr-xr-x | scripts/pa-table.rb | 5 |
1 files changed, 2 insertions, 3 deletions
diff --git a/scripts/pa-table.rb b/scripts/pa-table.rb index e9c8902..4e5d438 100755 --- a/scripts/pa-table.rb +++ b/scripts/pa-table.rb @@ -1,13 +1,12 @@ #!/usr/bin/env ruby -header = ["ID","CID","Name","SMILES","Canonical SMILES","Measured","lazar-MP2D","lazar-MP2D-high-confidence","lazar-PaDEL","lazar-PaDEL-high-confidence"] +header = ["ID","CID","SMILES","Canonical SMILES","Measured","lazar-MP2D","lazar-MP2D-high-confidence","lazar-PaDEL","lazar-PaDEL-high-confidence"] tab = [] i = 0 File.read("pyrrolizidine-alkaloids/180920_PA_complete_SMILES.csv").each_line do |l| if i > 0 id,cid,name,smi = l.chomp.split(";") - name.sub!('1: ','') - tab << [id,cid,'"'+name+'"','"'+smi+'"'] + tab << [id,cid,'"'+smi+'"'] end i += 1 end |