Breaking changes in v0.10.0

mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics

MIT License

192 stars 28 forks source link

Closed mojaie closed 1 year ago

mojaie commented 2 years ago

Re-design of MCS calculation functions #57 MCS method names and functionalities have been changed.
Functional group analysis #27 This would be more general query-based substructure analysis including structural alerts

mojaie commented 2 years ago

sssrsizes(mol) -> smallestsssr(mol) now returns Vector{Int} that represents the size of the smallest SSSR that the atom belongs to (same as SMARTS r property).
'Graph.edgemincycles' -> renamed to 'Graph.minimumcyclebasis'
graph connectivity methods (e.g. connected_component) are no longer cached.

mojaie commented 2 years ago

Jupyter notebook tutorials have been updated for v0.10.0.