diff options
author | gebele <gebele@in-silico.ch> | 2016-12-12 09:15:48 +0000 |
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committer | gebele <gebele@in-silico.ch> | 2016-12-12 09:15:48 +0000 |
commit | da086fad5b45c0d7b59feb40d0108ac620613933 (patch) | |
tree | 7e9cf8c9332e30552ab255ee9b30e04e904977b4 /scripts | |
parent | 32a16d99b51642cac8e75f90c43753d8d05ab770 (diff) | |
parent | 4570f11444bc10da88d849e9a2812e95a8933c8a (diff) |
merged development
Diffstat (limited to 'scripts')
-rwxr-xr-x | scripts/mg2mmol.rb | 17 | ||||
-rwxr-xr-x | scripts/mirror-enm2test.rb | 4 | ||||
-rwxr-xr-x | scripts/mmol2-log10.rb | 32 |
3 files changed, 53 insertions, 0 deletions
diff --git a/scripts/mg2mmol.rb b/scripts/mg2mmol.rb new file mode 100755 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 diff --git a/scripts/mirror-enm2test.rb b/scripts/mirror-enm2test.rb new file mode 100755 index 0000000..f6638bc --- /dev/null +++ b/scripts/mirror-enm2test.rb @@ -0,0 +1,4 @@ +#!/usr/bin/env ruby +require_relative '../lib/lazar' +include OpenTox +Import::Enanomapper.mirror File.join(File.dirname(__FILE__),"..","test","data","enm") diff --git a/scripts/mmol2-log10.rb b/scripts/mmol2-log10.rb new file mode 100755 index 0000000..ff4af2a --- /dev/null +++ b/scripts/mmol2-log10.rb @@ -0,0 +1,32 @@ +#!/usr/bin/env ruby +require_relative '../lib/lazar' +include OpenTox + +newfile = ARGV[0].sub(/.csv/,"_log10.csv") +p newfile +CSV.open(newfile, "wb") do |csv| + i = 1 + CSV.read(ARGV[0]).each do |line| + type,mmol = line + if i == 1 + @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 1." + end + mmol = -Math.log10(mmol.to_f) + csv << [type, mmol] + else + p "Line #{i}: '#{mmol}' is not a numeric value." + end + end + i += 1 + end +end |