Skip to content
Permalink

Comparing changes

Choose two branches to see what’s changed or to start a new pull request. If you need to, you can also or learn more about diff comparisons.

Open a pull request

Create a new pull request by comparing changes across two branches. If you need to, you can also . Learn more about diff comparisons here.
base repository: chython/chython
Failed to load repositories. Confirm that selected base ref is valid, then try again.
Loading
base: 2.19
Choose a base ref
...
head repository: chython/chython
Failed to load repositories. Confirm that selected head ref is valid, then try again.
Loading
compare: 2.20
Choose a head ref
  • 10 commits
  • 22 files changed
  • 2 contributors

Commits on Jul 4, 2026

  1. new reaction types

    stsouko committed Jul 4, 2026
    Configuration menu
    Copy the full SHA
    6583426 View commit details
    Browse the repository at this point in the history

Commits on Jul 8, 2026

  1. updated atom-to-atom mapping: ensured globally unique numbering, adde…

    …d loose reset for attention mapping, and improved scipy dependency handling
    stsouko committed Jul 8, 2026
    Configuration menu
    Copy the full SHA
    ad20909 View commit details
    Browse the repository at this point in the history

Commits on Jul 11, 2026

  1. attach InChI v1.07.5 as git submodule; update build source path

    Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
    stsouko and claude committed Jul 11, 2026
    Configuration menu
    Copy the full SHA
    a37dc75 View commit details
    Browse the repository at this point in the history
  2. root INCHI submodule at INCHI/; drop stale readme and license files

    Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
    stsouko and claude committed Jul 11, 2026
    Configuration menu
    Copy the full SHA
    42a1e25 View commit details
    Browse the repository at this point in the history
  3. 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>
    stsouko and claude committed Jul 11, 2026
    Configuration menu
    Copy the full SHA
    d09b94a View commit details
    Browse the repository at this point in the history
  4. inchi integration refactored

    stsouko committed Jul 11, 2026
    Configuration menu
    Copy the full SHA
    87fd852 View commit details
    Browse the repository at this point in the history
  5. 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>
    stsouko and claude committed Jul 11, 2026
    Configuration menu
    Copy the full SHA
    d73e0b9 View commit details
    Browse the repository at this point in the history
  6. new fragment patterns.

    stsouko committed Jul 11, 2026
    Configuration menu
    Copy the full SHA
    f140d7a View commit details
    Browse the repository at this point in the history
  7. Configuration menu
    Copy the full SHA
    d9b7dcf View commit details
    Browse the repository at this point in the history
  8. Configuration menu
    Copy the full SHA
    04200b8 View commit details
    Browse the repository at this point in the history
Loading