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authorgebele <gebele@in-silico.ch>2016-11-24 07:16:54 +0000
committergebele <gebele@in-silico.ch>2016-11-24 07:16:54 +0000
commite111369ce5564f159b3f5f85c92afdd22352eaa1 (patch)
treea483d6787ed9be3b541a2ef0e6f3e49f0179308c
parent0ddd04c32280e6fd166a52fa6da653df24aabf99 (diff)
always convert to SMILESv9-nestec
-rwxr-xr-xscripts/mmol2-log10.rb5
1 files changed, 3 insertions, 2 deletions
diff --git a/scripts/mmol2-log10.rb b/scripts/mmol2-log10.rb
index 188d8cb..ff4af2a 100755
--- a/scripts/mmol2-log10.rb
+++ b/scripts/mmol2-log10.rb
@@ -9,16 +9,17 @@ CSV.open(newfile, "wb") do |csv|
CSV.read(ARGV[0]).each do |line|
type,mmol = line
if i == 1
- csv << [type, "-log10(#{mmol})"]
@type = type
+ csv << ["SMILES", "-log10(#{mmol})"]
else
if mmol.numeric?
if @type =~ /smiles/i
c = Compound.from_smiles type
elsif @type =~ /inchi/i
c = Compound.from_inchi type
+ type = c.smiles
else
- p "Unknown type '#{@type}' at line #{i}."
+ p "Unknown type '#{type}' at line 1."
end
mmol = -Math.log10(mmol.to_f)
csv << [type, mmol]