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base repository: chython/chython
base: 2.19
head repository: chython/chython
compare: 2.20
- 10 commits
- 22 files changed
- 2 contributors
Commits on Jul 4, 2026
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Commits on Jul 8, 2026
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updated atom-to-atom mapping: ensured globally unique numbering, adde…
…d loose reset for attention mapping, and improved scipy dependency handling
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Commits on Jul 11, 2026
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attach InChI v1.07.5 as git submodule; update build source path
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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root INCHI submodule at INCHI/; drop stale readme and license files
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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extract libinchi build to build_inchi.py; share binary across Python …
…matrix libinchi is C-only so one build per OS suffices. A dedicated libinchi job produces an artifact per platform; the binary job downloads it before building wheels, eliminating CMake from the Python matrix entirely. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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refactor reconstruct_mapping: unified deprotect+transform composition…
…, size filter, purification bail - Protection is now tried first (step 1) before size filter, since it can legitimately produce large products from unlisted reagents - Purification bail-out added (cheap equality check before all template enumeration) - max_size_ratio / min_filter_size parameters added to skip grossly imbalanced records - deprotect_excess now composes with both single-molecule transforms and multi-component reactions by building a candidate-forms table (raw + deprotected) per reactant - _try_single / _try_deprotect_then_transform removed; unified as forms × _try_transforms + _try_multi - iproduct used to enumerate all raw/deprotected form combos in the multi-component path - remap applied directly to reactants[i] (not via _safe_remap on the product side) - reset_mapping guarantees disjoint reactant/product atom number spaces before reconstruction Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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