PubChem classification download

2 files changed, 56 insertions, 0 deletions

diff --git a/lib/download.rb b/lib/download.rb
new file mode 100644
index 0000000..9e30790
--- /dev/null
+++ b/lib/download.rb
@@ -0,0 +1,55 @@
+module OpenTox
+
+  class Download
+
+    def self.pubchem_classification aid: , active: , inactive: , species: , endpoint:, qmrf: nil
+      aid_url = File.join PUBCHEM_URI, "assay/aid/#{aid}"
+      
+      # Get assay data in chunks
+      # Assay record retrieval is limited to 10000 SIDs
+      # https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest-tutorial$_Toc458584435
+      list = JSON.parse(RestClientWrapper.get(File.join aid_url, "sids/JSON?list_return=listkey").to_s)["IdentifierList"]
+      listkey = list["ListKey"]
+      size = list["Size"]
+      start = 0
+      csv = []
+      while start < size
+        url = File.join aid_url, "CSV?sid=listkey&listkey=#{listkey}&listkey_start=#{start}&listkey_count=10000"
+        csv += CSV.parse(RestClientWrapper.get(url).to_s).select{|r| r[0].match /^\d/} # discard header rows
+        start += 10000
+      end
+      warnings = []
+      name = endpoint+"-"+species
+      table = [["SID","SMILES",name]]
+      csv.each_slice(100) do |slice| # get SMILES in chunks
+        cids = slice.collect{|s| s[2]}
+        pubchem_cids = []
+        JSON.parse(RestClientWrapper.get(File.join(PUBCHEM_URI,"compound/cid/#{cids.join(",")}/property/CanonicalSMILES/JSON")).to_s)["PropertyTable"]["Properties"].each do |prop|
+          i = cids.index(prop["CID"].to_s)
+          value = slice[i][3]
+          if value == "Active"
+            table << [slice[i][1].to_s,prop["CanonicalSMILES"],active]
+            pubchem_cids << prop["CID"].to_s
+          elsif value == "Inactive"
+            table << [slice[i][1].to_s,prop["CanonicalSMILES"],inactive]
+            pubchem_cids << prop["CID"].to_s
+          else
+            warnings << "Ignoring CID #{prop["CID"]}/ SMILES #{prop["CanonicalSMILES"]}, because PubChem activity is '#{value}'."
+          end
+        end
+        (cids-pubchem_cids).each { |cid| warnings << "Could not retrieve SMILES for CID '#{cid}', all entries are ignored." }
+      end
+      File.open(File.join(File.dirname(__FILE__),"..","data",name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
+      meta = {
+        :species => species,
+        :endpoint => endpoint,
+        :source => aid_url,
+        :qmrf => qmrf,
+        :warnings => warnings
+      }
+      File.open(File.join(File.dirname(__FILE__),"..","data",name+".json"),"w+"){|f| f.puts meta.to_json}
+    end
+
+  end
+
+end
diff --git a/lib/lazar.rb b/lib/lazar.rb
index 69a6f15..6f14f67 100644
--- a/lib/lazar.rb
+++ b/lib/lazar.rb
@@ -97,5 +97,6 @@ CLASSES = ["Feature","Substance","Dataset","CrossValidation","LeaveOneOutValidat
   "train-test-validation.rb",
   "leave-one-out-validation.rb",
   "crossvalidation.rb",
+  "download.rb"
   #"import.rb",
 ].each{ |f| require_relative f }