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Commits on Jun 7, 2026

added rules for 5- and 6-membered ring amidation and tautomer transformations
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added rule for 6-membered ring hydroxypyridine to pyridone transformation
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removed pyridol-specific rules and transformations; revised reaction handling logic; added SNAr and Buchwald-Hartwig rules for amides and aryl fluorides
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removed charged and tautomers rules; added isomer standardization logic with corresponding tests
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dropped stereo optimization
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Commits on Jun 5, 2026

major revision of tautomism standardization.
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Commits on Jun 4, 2026

streamlined group standardization logic; unified single/double rules into `rules`; updated molecule.py to adopt shared rule set
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Commits on Jun 3, 2026

tautomer rules update + tests
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new standardization templates for aromatic tautomers.
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Commits on Jun 2, 2026

enhanced reaction mapping and protective group logic; replaced NH patching with canonicalization; streamlined deprotection and transformation workflows
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reactor API change.
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fix_resonance dropped fro standardize/canonicalize.
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Commits on Jun 1, 2026

aromaticity rules update. standardization improved to preserve aromatic tautomeric form.
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Commits on May 31, 2026

added monomolecular transforms (N-oxidation, enamine/enol ether hydrogenation, halide substitutions, carbonyl/ester transforms, Sandmeyer, Bpin hydrolysis); simplified tertiary_amine pattern; fixed…
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expanded functional group transformation and coupling rules
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Commits on May 29, 2026

fix ReadTheDocs build: replace poetry-based config with simple pip requirements
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drop macOS x86 CI; add Python 3.13/3.14; fix ReadTheDocs build
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expanded reductive dehalogenation, lactam halide, and acid chloride reaction rules; added new SMARTS patterns, tests, and transformations
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Commits on May 10, 2026

refined substructure extraction logic; optimized atom filtering, bond copying, and hydrogen recalculation handling
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documented substructure search, SMARTS patterns, and molecular fingerprinting APIs; clarified ONNX-based attention mapping usage; added `reconstruct_mapping` documentation with examples
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expanded transformation, oxidation, reduction, and multi-component reaction rules; added new SMARTS patterns, tests, and product-matching logic; refined `Reconstruct` implementation with optimized …
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expanded reaction rules to include functional group outputs; updated `Reactor` logic and rule definitions for better product specificity; added new SMARTS patterns and refined product-matching logic
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Commits on May 9, 2026

expanded reduction, hydrogenation, and transformation rules; added new SMARTS patterns, tests, and reaction logic; refined `Reconstruct` product-matching mechanism
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migrated attention mapping to ONNX runtime; replaced PyTorch-based implementation with optimized ONNX model; updated dependencies and mapping logic
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expanded reduction, transformation, and alkylation rules; updated reaction tests and refined `Reconstruct.reconstruct_mapping` logic
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6d7b574
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combined FixMapper, GroupsFix, and related mapping logic into a unified Mapping class; removed standalone FixMapper and GroupsFix classes
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added logging for invalid product structures in reactor and transformer modules
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update headers
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fixed PG
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refactored type hints and removed `TYPE_CHECKING` imports across modules for improved readability and Python 3.9+ compatibility
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Commits on May 8, 2026

added support for Ullmann pyridol reaction rules and corresponding tests
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expanded reaction, transformation, and oxidation rules; added tests for new rules, including pseudohalides, nitration, and sulfur oxidations
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Commits on May 4, 2026

added minimal test suite for molecular, reaction, file I/O, and periodic table modules
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Commits on May 3, 2026

removed `lxml` dependency, migrated XML parsing to `xml.etree.ElementTree`
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refactored element caching: replaced `class_cached_property` with `functools.cache`, removed redundant `_class_cache__`
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