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| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| Parent folder | |||
| README.md | 2025-08-27 | 1.1 kB | |
| v0.21.0 source code.tar.gz | 2025-08-27 | 1.5 MB | |
| v0.21.0 source code.zip | 2025-08-27 | 1.6 MB | |
| Totals: 3 Items | 3.1 MB | 0 | |
MolecularGraph v0.21.0
Breaking changes
- Updated molecule property accessors (#130). props has been removed, and get_prop / set_prop! are now deprecated; use Base.getindex and Base.setindex! instead.
New features
- Added VirtualAtom as an experimental feature. This enables treating atom placeholders (R-groups) and molecular fragments (e.g., amino acid residues) as atom vertices.
- Enhanced has_exact_match and has_substruct_match to support stereospecific queries with the option stereo=true (#133).
Bug fixes
- Fixed on_init and on_update callbacks for automatic property recalculation to allow adding custom preprocessing methods (e.g., remove_all_hydrogen!, extract_largest_component!, protonate_acids!).
- Fixed SMILES parser to correctly recognize the order of atom properties (#124).
- Improved text placement in 2D drawings.
Closed issues: - Breaking changes in v0.20.0 (#129) - substructure match fails if hydrogen nodes are present (v0.20) (#136)