MolecularGraph.jl

MolecularGraph v0.5.0

Diff since v0.4.0

Closed issues:

• More properties? (#8)
• Problem with julia 1.4.0 (#10)
• Funcional groups (#12)
• Save SVG to files. (#13)

MolecularGraph v0.4.0

Diff since v0.3.2

Closed issues:

• Notebook Smiles not working (#3)
• atomcount? (#7)
• New repository for notebook tutorial (#9)

MolecularGraph v0.3.2

Diff since v0.3.1

Closed issues:

• Include Zenodo Doi (#4)

Merged pull requests:

• Install TagBot as a GitHub Action (#2) (@JuliaTagBot)

Commits

• MCS notebook (064739b)
• apply new geometry (95188fc)
• cache multiedge, loop and planarity (6b41635)
• fix connected MCS (d728e3e)
• fix dfs (ece32dd)
• fix stdweight and isrotatable (b02158b)
• geometry data structure test (a913098)
• highlighting substructure (e8a94dc)
• hyper graph (828486d)
• improve vf2 querymatch performance (4e454f5)
• mcs constraints (2e26206)
• remove development tools from dependencies (1758139)
• update notebook (537e875)
• v0.3.1 (66be985)
• vf2 without coroutine (d5abe01)

This changelog was automatically generated, and might contain inaccuracies.

• Improve graph data structure
• Planarity test
• Cache calculated graph properties
• SDFile writer

• MCS
• logP calculation (Wildman and Crippen)
• Tidy up interfaces