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1 parent 34d3336 commit eb96ab6Copy full SHA for eb96ab6
1 file changed
scaffoldgraph/core/fragment.py
@@ -283,7 +283,7 @@ def get_scaffold_frags(frag):
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# but log it for reference.
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# This behaviour may be desirable for a scaffold tree and is
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# equivalent to the behavior of SNG (I believe...)
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- # logger.debug()
+ # logger.debug(e)
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return set()
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frags = {Scaffold(f) for f in GetMolFrags(frag, True, False)}
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return frags
@@ -392,7 +392,9 @@ def get_all_murcko_fragments(mol, break_fused_rings=True):
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else:
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fragmenter = MurckoRingSystemFragmenter()
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- scaffold = Scaffold(get_murcko_scaffold(mol))
+ mol = get_murcko_scaffold(mol)
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+ rdmolops.RemoveStereochemistry(mol)
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+ scaffold = Scaffold(mol)
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parents = {scaffold}
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def recursive_generation(child):
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