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New: Enumerate reactions from SMARTS with RDKit #601

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merged 2 commits into from
Jan 2, 2025
Merged

New: Enumerate reactions from SMARTS with RDKit #601

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f4cd07c
New: RDKit-based reaction mapper (WIP)
avcopan Dec 27, 2024
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New: Enumerate reactions from SMARTS with RDKit
avcopan Jan 2, 2025
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New: RDKit-based reaction mapper (WIP)
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@avcopan
avcopan committed Dec 27, 2024
commit f4cd07cd69efcadaabf47e72ee009ad25b6f2136
2 changes: 1 addition & 1 deletion automol/graph/base/_08canon.py
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Expand Up @@ -186,7 +186,7 @@ def canonical_amchi_graph_with_numbers(
def smiles_graph(
gra: Any, res_stereo: bool = True, exp: bool = False, dummy: bool = False
) -> Any:
"""Put a connected graph in a form appropriate for writing SMILES strings
"""Put a connected graph in a form appropriate for writing SMILES strings.

:param gra: molecular graph
:param exp: Include explicit hydrogens that aren't needed for stereochemistry?
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