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| author | Christoph Helma <helma@in-silico.ch> | 2016-05-04 19:24:42 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2016-05-04 19:24:42 +0200 |
| commit | 05386e748270c337c66f6f379317ea4b25905236 (patch) | |
| tree | 4b62f1c9449dded9cd7670715a5735f5bc93dd2e /scripts/mg2mmol.rb | |
| parent | 79238bddb59607aa9f759caa9e3c8db176709703 (diff) | |
first reasonable results for nanoparticle crossvalidation
Diffstat (limited to 'scripts/mg2mmol.rb')
| -rw-r--r-- | scripts/mg2mmol.rb | 17 |
1 files changed, 17 insertions, 0 deletions
diff --git a/scripts/mg2mmol.rb b/scripts/mg2mmol.rb new file mode 100644 index 0000000..dc6b953 --- /dev/null +++ b/scripts/mg2mmol.rb @@ -0,0 +1,17 @@ +#!/usr/bin/env ruby +require_relative '../lazar/lib/lazar' +include OpenTox +newfile = ARGV[0].sub(/.csv/,"_mmol.csv") +p newfile +CSV.open(newfile, "wb") do |csv| + CSV.read(ARGV[0]).each do |line| + smi,mg = line + if mg.numeric? + c = Compound.from_smiles smi + mmol = c.mg_to_mmol mg.to_f + csv << [smi, mmol] + else + csv << [smi, mg.gsub(/mg/,'mmol')] + end + end +end |