File tree Expand file tree Collapse file tree 1 file changed +2
-2
lines changed Expand file tree Collapse file tree 1 file changed +2
-2
lines changed Original file line number Diff line number Diff line change 39
39
print ('Using CUDA device:' ,torch .cuda .get_device_name (torch .cuda .current_device ()))
40
40
else :
41
41
device = torch .device ("cpu" )
42
- print ("CUDA device not available . Using CPU for torch device." )
42
+ print ("CUDA device not detected . Using CPU for torch device." )
43
43
44
44
jtvae .load_state_dict (torch .load (p .model_loc , map_location = device ))
45
45
104
104
# Create post-process working directory
105
105
postproc_wd = os .path .join (wd , "All_Designs_Processed" )
106
106
os .makedirs (postproc_wd )
107
- # Extract all ranked designs from ejach cycle and combine in one sdf file
107
+ # Extract all ranked designs from each cycle and combine in one sdf file
108
108
allmols , bestmols = combine_designs (wd , postproc_wd )
109
109
# Create pandas dataframe for summary
110
110
mkdf (allmols , bestmols , postproc_wd )
You can’t perform that action at this time.
0 commit comments