FCD added

molgenevalmetric.py

@@ -398,7 +398,7 @@ def internal_diversity(gen, n_jobs=1, device='cpu', fp_type='morgan',
                                      agg='mean', device=device, p=p)).mean()
 
 
-def fcd_metric(gen, train, n_jobs = 8, device = 'cuda:0'):
+def fcd_metric(gen, train, n_jobs = 1, device = None):
     """
     Computes the Fréchet ChemNet Distance (FCD) between two sets of molecules.
 
@@ -412,6 +412,12 @@ def fcd_metric(gen, train, n_jobs = 8, device = 'cuda:0'):
     - float: FCD score.
     """
 
+    # Determine the device dynamically based on CUDA availability
+    if device is None:
+        device = 'cuda' if torch.cuda.is_available() else 'cpu'
+    else:
+        device = torch.device(device if torch.cuda.is_available() and 'cuda' in device else 'cpu')
+
     fcd = FCD(device=device, n_jobs= n_jobs)
     return fcd(gen, train)
 
@@ -562,7 +568,7 @@ class molgenevalmetric(evaluate.Metric):
         metrics['valid'] = fraction_valid(gen=gensmi)
         metrics['unique'] = fraction_unique(gen=gensmi)
         metrics['IntDiv'] = internal_diversity(gen=gensmi)
-        # metrics['FCD'] = fcd_metric(gen = gensmi, train = trainsmi)
+        metrics['FCD'] = fcd_metric(gen = gensmi, train = trainsmi)
         # metrics['Oracles'] = oracles(gen = gensmi, train = trainsmi)
 
         # print('computing')