downloaded from propka.ki.ku.dk

propka.py

@@ -0,0 +1,23 @@
+#!/usr/bin/env python3.1
+
+import string,re,sys,os,math
+import Source.lib, Source.molecular_container 
+
+def main():
+    """
+    Reads in structure files, calculates pKa values, and prints pKa files
+    """
+    # loading options, flaggs and arguments
+    options, pdbfiles = Source.lib.loadOptions()
+    
+    for pdbfile in pdbfiles:
+        my_molecule = Source.molecular_container.Molecular_container(pdbfile, options)
+        my_molecule.calculate_pka()
+        my_molecule.write_pka()
+
+
+if __name__ == '__main__': 
+    #import cProfile
+    #cProfile.run('main()',sort=1)
+    main()
+