script to compare mmCIF dicts to Biopython

test/mmcif_biopython.jl

@@ -0,0 +1,40 @@
+# Script to check that all mmCIF dictionary entries are the same as those from Biopython
+# Requires a Python installation with Biopython and NumPy installed
+
+using BioStructures
+using PyCall
+
+version = pyimport("Bio").__version__
+@info "Biopython version is $version"
+
+MMCIF2Dict_python = pyimport("Bio.PDB.MMCIF2Dict").MMCIF2Dict
+
+pdbids = pdbentrylist()
+
+for pdbid in pdbids
+    filepath = downloadpdb(pdbid, format=MMCIF)
+    if isfile(filepath)
+        dict_julia = MMCIFDict(filepath).dict
+        dict_python = MMCIF2Dict_python(filepath)
+        rm(filepath)
+        status = "identical"
+        if convert(Array{String, 1}, sort(collect(keys(dict_python)))) == sort(collect(keys(dict_julia)))
+            for key in keys(dict_julia)
+                if key == "data_"
+                    value_python = [dict_python[key]]
+                else
+                    value_python = dict_python[key]
+                end
+                if dict_julia[key] != value_python
+                    status = "different $key"
+                    break
+                end
+            end
+        else
+            status = "different keys"
+        end
+    else
+        status = "download_failed"
+    end
+    println(pdbid, " ", status)
+end