first reasonable results for nanoparticle crossvalidation

3 files changed, 40 insertions, 0 deletions

diff --git a/scripts/import-enm.rb b/scripts/import-enm.rb
new file mode 100644
index 0000000..9cbe5d4
--- /dev/null
+++ b/scripts/import-enm.rb
@@ -0,0 +1,6 @@
+require_relative '../lib/lazar'
+include OpenTox
+$mongo.database.drop
+$gridfs = $mongo.database.fs # recreate GridFS indexes
+Import::Enanomapper.import
+`mongodump -h 127.0.0.1 -d production`
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
diff --git a/scripts/mmol2-log10.rb b/scripts/mmol2-log10.rb
new file mode 100644
index 0000000..0c99a0b
--- /dev/null
+++ b/scripts/mmol2-log10.rb
@@ -0,0 +1,17 @@
+#!/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|
+  CSV.read(ARGV[0]).each do |line|
+    smi,mmol = line
+    if mmol.numeric?
+      c = Compound.from_smiles smi
+      mmol = -Math.log10(mmol.to_f)
+      csv << [smi, mmol]
+    else
+      csv << [smi, "-log10(#{mmol})"]
+    end
+  end
+end