Commit 26559014 authored by Vignesh's avatar Vignesh
Browse files

Fix weave featurizer for chirality

parent 34397387

deepchem/feat/graph_features.py

+3 −1
Original line number Diff line number Diff line
@@ -425,12 +425,14 @@ class WeaveFeaturizer(Featurizer): 
      canon_adj_list[edge[0]].append(edge[1])

      canon_adj_list[edge[1]].append(edge[0])



    bt_len = len(list(edge_list.values())[0])



    # Calculate pair features

    pairs = pair_features(

        mol,

        edge_list,

        canon_adj_list,

        bt_len=6,

        bt_len=bt_len,

        graph_distance=self.graph_distance)



    return WeaveMol(nodes, pairs)

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