DIPS data dropbox link

README.md

@@ -124,7 +124,11 @@ a4  av	bm  cd	d4  dv	em  fd	g4  gv	hm  id	j4  jv	km  ld	m4  mv	nm  od	p4  pr
 a5  aw	bn  ce	d5  dw	en  fe	g5  gw	hn  ie	j5  jw	kn  le	m5  mw	nn  oe	p5  ps				   qj  ra  s1  ss  tj  ua  v1  vs  wj  xa  y1  ys  zj
 ```
 
-Then preprocess the raw data as follow to prepare data for rigid body docking:
+###Note:
+The raw data `DIPS/data/DIPS/interim/pairs-pruned/` can also be downloaded from https://www.dropbox.com/s/sqknqofy58nlosh/DIPS.zip?dl=0 
+
+Finally, preprocess the raw data as follow to prepare data for rigid body docking:
+
 ```
 # prepare data for rigid body docking
 python preprocess_raw_data.py -n_jobs 60 -data dips -graph_nodes residues -graph_cutoff 30 -graph_max_neighbor 10 -graph_residue_loc_is_alphaC -pocket_cutoff 8 -data_fraction 1.0

src/inference_rigid.py

@@ -16,7 +16,7 @@
 
 dataset = 'dips'
 method_name = 'equidock'
-remove_clashes = True  # Set to true if you want to remove (most of the) steric clashes. Will increase run time.
+remove_clashes = False  # Set to true if you want to remove (most of the) steric clashes. Will increase run time.
 if remove_clashes:
     method_name = method_name + '_no_clashes'
     print('Inference with postprocessing to remove clashes')
@@ -120,9 +120,12 @@ def main(args):
 
     input_dir = './test_sets_pdb/' + dataset + '_test_random_transformed/random_transformed/'
     ground_truth_dir = './test_sets_pdb/' + dataset + '_test_random_transformed/complexes/'
-
     output_dir = './test_sets_pdb/' + dataset + '_' + method_name + '_results/'
-    create_dir(output_dir)
+
+    input_dir = './test_sets_pdb/jean/'
+    ground_truth_dir = './test_sets_pdb/jean/'
+    output_dir = './test_sets_pdb/jean_out/'
+    # create_dir(output_dir)
 
     pdb_files = [f for f in os.listdir(input_dir) if os.path.isfile(os.path.join(input_dir, f)) and f.endswith('.pdb')]
     for file in pdb_files: