v0.18.0

MolecularGraph v0.18.0

Diff since v0.17.3

• The minimum required Julia version will be updated from 1.6 to 1.8 (due to OrderedCollections requiring Julia ≥ 1.7.1).
• OrderedCollections has been added as a direct dependency.
• The container for SDFile options (metadata) will be changed from Dict to OrderedDict, improving the consistency of metadata field order.
• A new function sdfilescanner has been added. It works similarly to sdfilereader but does not parse the CTAB block. Instead, it returns a dictionary of metadata and the raw CTAB block as a string.

There are no breaking changes.

Closed issues:

• Repeated cycles from mincyclebasis (#119)

v0.17.3

MolecularGraph v0.17.3

Diff since v0.17.2

• Fixed mincycles (#119)
• Fixed package compiler scripts

Merged pull requests:

• CompatHelper: bump compat for MakieCore to 0.9, (keep existing compat) (#120) (@github-actions[bot])

Closed issues:

• Some oxygens appear to be SP3 hybridized and aromatic at the same time (#100)
• Breaking changes in version 0.16.0 (#105)
• Modeling and application of high quantities organic molecules. (#118)

v0.17.2

MolecularGraph v0.17.2

Diff since v0.17.1

• Fixed rem_vertex (#114)
• The default destination path of the compiled package is now /usr/local/moleculargraphjl
• The behavior of stereocenters with an unnecessarily high number of wedges has been clarified.
• Fixed serialization of molecules with invalid stereochemistry.

Merged pull requests:

• Fix + test to rem_vertex (#114) (@pw0908)
• CompatHelper: bump compat for Colors to 0.13, (keep existing compat) (#116) (@github-actions[bot])
• CompatHelper: bump compat for GeometryBasics to 0.5, (keep existing compat) (#117) (@github-actions[bot])

Closed issues:

• Bug with rem_vertex! with next-to-edge atoms (#113)
• Bond length (#115)

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)