Tags: chython/chython
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reconstruct: try salt components alongside the intact reactant record A logged reactant routinely bundles a spectator counterion with the reactive species (K/Na trifluoroborate, amine.HCl, sodium alkoxide) in one container. Handed the whole thing, the reactor faithfully carries the spectator into the generated product, which can then never equal the salt-free target, so a real match is lost. Components are now offered as extra candidates *in addition to* the intact container, never instead of it: the counterion is sometimes retained on both sides (amine.HCl -> amine'.HCl) and that only reconstructs from the intact form. The intact form is listed first and every phase returns on first success, so records that already matched keep their exact result. _mixes_views bars a subset from pairing a record with its own component, while still allowing two components of one record (a co-formulated pair). ELN corpus (17222 records): 785 -> 968 matched, no losses, no label changes, no new errors; all 183 gained mappings validate as CGRs. Runtime unchanged. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
update: expand README features and optional extras - Detailed compatibility table for toolkit APIs (RDKit, Open Babel, etc.). - Added IUPAC name generation details and usage example. - Clarified 2D/3D layout options for depiction. - Expanded list of `extras` dependencies in installation instructions. - New optional dependencies: Indigo and `extra-clean2d`. Updated `pyproject.toml` accordingly.
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