Releases: mojaie/MolecularGraph.jl
Releases · mojaie/MolecularGraph.jl
v0.17.3
v0.17.2
MolecularGraph v0.17.2
- 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:
Contributors
pw0908
Assets 2
v0.17.1
MolecularGraph v0.17.1
- 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
- Improved valence and aromaticity determination algorithms
- Improved molecule metadata access (e.g. SD 8000 FIle 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)
Contributors
timholy
Assets 2
v0.16.1
MolecularGraph v0.16.1
- 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
Breaking changes
html_fixed_sizeandhtml_gridnow 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
v0.15.1
MolecularGraph v0.15.1
v0.15.0
MolecularGraph v0.15.0
Closed issues:
- coordgen does not work with Julia 1.9 (#93)
Merged pull requests:
Contributors
hhaensel