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-rwxr-xr-xscripts/mol2mmol-log10.rb19
1 files changed, 19 insertions, 0 deletions
diff --git a/scripts/mol2mmol-log10.rb b/scripts/mol2mmol-log10.rb
new file mode 100755
index 0000000..04f64ad
--- /dev/null
+++ b/scripts/mol2mmol-log10.rb
@@ -0,0 +1,19 @@
+#!/usr/bin/env ruby
+require_relative '../lib/lazar.rb'
+include OpenTox
+newfile = ARGV[0].sub(/.csv/,"_mmol_log10.csv")
+p newfile
+CSV.open(newfile, "wb") do |csv|
+ CSV.read(ARGV[0]).each do |line|
+ smi,mol = line
+ if mol.numeric?
+ c = Compound.from_smiles smi
+ #delog = 10**(-1*mol.to_f) #if values already -log10 but mol
+ mmol = mol.to_f*1000
+ log = -Math.log10(mmol)
+ csv << [smi, log]
+ else
+ csv << [smi, mol.gsub(/mol/,'mmol')]
+ end
+ end
+end