added some descriptions to generate_dataset_alignPDB.py and generate_…

…dataset_noalign.py
DeepRank · Apr 8, 2020 · 0cda741 · 0cda741
1 parent c1c4373
commit 0cda741
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diff --git a/example/generate_dataset_alignPDB.py b/example/generate_dataset_alignPDB.py
@@ -1,3 +1,8 @@
+# generate a hdf5 file
+# 1. calculate features/targets
+# 2. align pdb
+# 3. map features to 3D grids
+# 4. write to a hdf5 file
 from deeprank.generate import *
 from mpi4py import MPI
 

diff --git a/example/generate_dataset_noalign.py b/example/generate_dataset_noalign.py
@@ -1,3 +1,7 @@
+# generate a hdf5 file
+# 1. calculate features/targets
+# 2. map features to 3D grids
+# 3. write to a hdf5 file
 from deeprank.generate import *
 from mpi4py import MPI
 
@@ -23,7 +27,7 @@
     pdb_source=pdb_source,
     pdb_native=pdb_native,
     pssm_source=pssm_source,
-    data_augmentation=2,
+    data_augmentation=None,
     compute_targets=[
         'deeprank.targets.dockQ',
         'deeprank.targets.binary_class'],