From 607859d68db38f32667e3e1679bf030915e72fa2 Mon Sep 17 00:00:00 2001 From: Tim Dudgeon Date: Thu, 18 Jun 2020 14:08:40 +0100 Subject: [PATCH] #38 formatting in pbf_ev.py (no fixes) --- src/python/pipelines/rdkit/pbf_ev.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/src/python/pipelines/rdkit/pbf_ev.py b/src/python/pipelines/rdkit/pbf_ev.py index c30f9f5..03a64cf 100644 --- a/src/python/pipelines/rdkit/pbf_ev.py +++ b/src/python/pipelines/rdkit/pbf_ev.py @@ -129,16 +129,20 @@ def main(): for mol in suppl: i +=1 AllChem.EmbedMolecule(mol) - if mol is None: continue + if mol is None: + errors += 1 + continue out_vector = PBFev(mol) - if out_vector is None: continue + if out_vector is None: + errors += 1 + continue rd = PBFRD(mol) - mol.SetDoubleProp("distance",rd) + mol.SetDoubleProp("distance", rd) for j,angle in enumerate(out_vector): - mol.SetDoubleProp("angle"+"_"+str(j), angle) + mol.SetDoubleProp("angle" + "_" + str(j), angle) out_results.append(mol) - count = write_out(out_results,count,writer,args.outformat) - utils.log("Handled "+str(i)+" molecules, resulting in "+str(count)+" outputs") + count = write_out(out_results, count, writer, args.outformat) + utils.log("Handled " + str(i) + " molecules, resulting in "+ str(count)+ " outputs and " + str(errors) + ' errors') writer.flush() writer.close() input.close()