Tags: mojaie/MolecularGraph.jl
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[Diff since v0.17.2](v0.17.2...v0.17.3) - 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)
[Diff since v0.17.1](v0.17.1...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:** - Bug with rem_vertex! with next-to-edge atoms (#113) - Bond length (#115)
[Diff since v0.16.1](v0.16.1...v0.17.0) - 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)
[Diff since v0.15.2](v0.15.2...v0.16.0) - `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
[Diff since v0.15.1](v0.15.1...v0.15.2) **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)
[Diff since v0.14.3](v0.14.3...v0.15.0) **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)
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