Skip to content

Commit eb96ab6

Browse files
author
OliverBScott
committed
Added stereochemistry removal
1 parent 34d3336 commit eb96ab6

1 file changed

Lines changed: 4 additions & 2 deletions

File tree

scaffoldgraph/core/fragment.py

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -283,7 +283,7 @@ def get_scaffold_frags(frag):
283283
# but log it for reference.
284284
# This behaviour may be desirable for a scaffold tree and is
285285
# equivalent to the behavior of SNG (I believe...)
286-
# logger.debug()
286+
# logger.debug(e)
287287
return set()
288288
frags = {Scaffold(f) for f in GetMolFrags(frag, True, False)}
289289
return frags
@@ -392,7 +392,9 @@ def get_all_murcko_fragments(mol, break_fused_rings=True):
392392
else:
393393
fragmenter = MurckoRingSystemFragmenter()
394394

395-
scaffold = Scaffold(get_murcko_scaffold(mol))
395+
mol = get_murcko_scaffold(mol)
396+
rdmolops.RemoveStereochemistry(mol)
397+
scaffold = Scaffold(mol)
396398
parents = {scaffold}
397399

398400
def recursive_generation(child):

0 commit comments

Comments
 (0)