v0.17.1

MolecularGraph v0.17.1

Diff since v0.17.0

• The library builder (built with PackageCompiler) is now Julia v1.11 compatible.
• Fixed inappropriate size of atom indices and highlights when exporting very large PNG structure images.

v0.17.0

MolecularGraph v0.17.0

Diff since v0.16.1

• Improved valence and aromaticity determination algorithms
• Improved molecule metadata access (e.g. SDFIle option block)

Merged pull requests:

• CompatHelper: bump compat for MakieCore to 0.8, (keep existing compat) (#108) (@github-actions[bot])
• Create NEWS.md (#109) (@timholy)

Closed issues:

• API changes in v0.15.0 (#98)

v0.16.1

MolecularGraph v0.16.1

Diff since v0.16.0

• Fixed wrong stereochemistry of SMILES molecules
• SDFile reader error logs can be stored in gprops instead of standard output

v0.16.0

MolecularGraph v0.16.0

Diff since v0.15.2

Breaking changes

• html_fixed_size and html_grid now takes MolGraph objects, not SVG.
• Some molecule parameter methods for 2D drawing (e. g. is_atom_visible, double_bond_style) are no longer exposed.
• Added Cairo.jl to the dependencies

v0.15.2

MolecularGraph v0.15.2

Diff since v0.15.1

Merged pull requests:

• CompatHelper: add new compat entry for Statistics at version 1, (keep existing compat) (#103) (@github-actions[bot])
• CompatHelper: bump compat for MakieCore to 0.7, (keep existing compat) (#104) (@github-actions[bot])

Closed issues:

• Coulomb matrices calculation (#99)
• Merging edgemincyclebasis into Graphs.jl (#101)
• Will has_exact_match care about trivial hydrogens or chiral centers? (#102)

v0.15.1

MolecularGraph v0.15.1

Diff since v0.15.0

v0.15.0

MolecularGraph v0.15.0

Diff since v0.14.3

Closed issues:

• coordgen does not work with Julia 1.9 (#93)

Merged pull requests:

• CompatHelper: add new compat entry for DelimitedFiles at version 1, (keep existing compat) (#94) (@github-actions[bot])
• Support sdf and mol generation from inchi string (#95) (@hhaensel)

v0.14.3

MolecularGraph v0.14.3

Diff since v0.14.2

v0.14.2

MolecularGraph v0.14.2

Diff since v0.14.1

Closed issues:

• name clash with Base.VERSION (#92)

v0.14.1

MolecularGraph v0.14.1

Diff since v0.14.0

Closed issues:

• Erroneous catching of diasteromers (#91)