add parser for pseudo-html to extract SMARTS rules into a DataFrame 228232d tonigi commited on Mar 16, 2025
feat: update SDK version to 5.19.0 and enhance README with protonation mode details 489e1f0 tonigi commited on Feb 27, 2025
feat: add protonation functionality at pH 7 and update example modes in the app bcb006a tonigi commited on Feb 27, 2025
feat: update gr.Examples component with new examples for hybridization and Gasteiger charges a1fa8ab tonigi commited on Feb 27, 2025
feat: include explicit hydrogens in Gasteiger charges computation and update display legend eb0e467 tonigi commited on Feb 21, 2025
feat: add Gasteiger charges computation and display functionality 16292cd tonigi commited on Feb 21, 2025
refactor: remove rotatable bond functions and patterns from app.py, consolidating logic in rotatable_bonds.py f8ef849 tonigi commited on Feb 21, 2025
feat: add detailed docstrings for rotatable bond functions and utility methods bb74bbc tonigi commited on Feb 21, 2025
refactor: move SVG-related functions to utils.py and rotatable bond logic to rotatable_bonds.py 75e50a2 tonigi commited on Feb 21, 2025
feat: enhance potential stereo processing and update labeling in SVG output b09c173 tonigi commited on Feb 21, 2025
feat: add hybridization state processing and update atom labeling in SVG output 62c669b tonigi commited on Feb 21, 2025
feat: add atom labeling support in SVG output for chiral centers 1145e9c tonigi commited on Feb 21, 2025
refactor: move interligand moieties and YAML loading functions to file_helpers module 778426e tonigi commited on Feb 21, 2025
refactor: streamline functional group and SMARTS processing functions 3f0a4ce tonigi commited on Feb 21, 2025
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