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More flexible atom mapping
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@hannahbrucemacdonald hannahbrucemacdonald released this 21 Feb 20:27
0.5.0
0ad2930
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Learn about vigilant mode.

Adding yaml options for atom and bond mappings for more flexibility

Separating AtomMapper function from SmallMoleculeSetProposal engine to allow for faster testing of ideas, demonstrated in atom-mapping example

Added perses-relative entry point for setup_relative_calculation.py

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