Skip un-prepped receptors

FoldingAtHome · Mar 29, 2020 · b2c1729 · b2c1729
1 parent 2168cf9
commit b2c1729
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/scripts/02-dock-ligands-to-all-receptors-multiprocessing.py b/scripts/02-dock-ligands-to-all-receptors-multiprocessing.py
@@ -27,6 +27,7 @@ def read_csv_molecules(filename):
 #prefix = 'mpro_fragments_03_25_2020'
 molecules = read_csv_molecules(os.path.join('../molecules', prefix + '.csv'))
 
+
 def dock_molecules_to_receptor(receptor_filename):
     """
     Dock the specified molecules, writing out to specified file
@@ -119,6 +120,9 @@ def dock_molecules_to_file(fragment):
     fragment_molecules = read_csv_molecules(os.path.join('../molecules', 'mpro_fragments_03_25_2020.csv'))
     all_fragments = [ oechem.OEGetSDData(molecule, "fragments") for molecule in fragment_molecules ]
 
+    # filter fragments
+    all_fragments = [ fragment for fragment in all_fragments if os.path.exists(os.path.join(f'../receptors/Mpro-{fragment}-receptor.oeb.gz')) ]
+
     # Dock molecules in parallel
     print('Processing in parallel...')
     from multiprocessing import Pool