github Laboratoire-de-Chemoinformatique/SynPlanner v1.4.1

7 hours ago

Fix: Handle coordinate bonds (bond order 8) from chython that caused IndexError during
retrosynthetic planning.

Certain molecules produced by the Reactor contained special/coordinate bonds (chython bond order
8), which crashed the graph featurization pipeline with index 7 is out of bounds for dimension 0
with size 3.

Added remove_coordinate_bonds() before canonicalization and kekulization across all molecule
processing entry points:

  • mol_to_pyg() — graph conversion for policy network
  • mol_from_smiles() / target_from_rdkit() — molecule input
  • safe_canonicalization() — building block standardization
  • apply_reaction_rule() — MCTS product validation
  • reaction_rules_appliance() — training data preprocessing
  • validate_rule() — rule extraction

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