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Fix the issue #117
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Simple fix for an existing issue with 'morgan' kind in FPVecTransformer 
#107
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alkorolyov authored Sep 11, 2024
1 parent ff92ee6 commit facfbe8
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion molfeat/trans/fp.py
Original file line number Diff line number Diff line change
Expand Up @@ -122,7 +122,7 @@ def _prepare_featurizer(cls, kind: str, length: int, **params):
radius = max(radius // 2, 1)
params["radius"] = radius
if any(x in kind for x in ["morgan", "morgan_circular", "morgan-circular"]):
kind.replace("_circular", "").replace("-circular", "").replace("morgan", "ecfp")
kind = kind.replace("_circular", "").replace("-circular", "").replace("morgan", "ecfp")
if kind not in cls.AVAILABLE_FPS:
raise ValueError(f"{kind} is not a valid featurizer")
params["length"] = length
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