In v0.15.0, significant performance improvements in maximum common substructure (MCS) methods have been made.
Here are some API changes in the version.
tcmcis/tcmces are renamed to tdmcis/tdmces
Abbreviation of Topologically-constrained Disconnected MCS in the original literature
libinchi was updated based on InChI version 1.06. Now inchi and inchikey can take InChI options as optional arguments.
pi_electron and hybridization now do not consider delocalization of lone pairs on N, O and S. Default subgraph isomorphism matcher functions use pi_electron to consider bond orders, so the matching behavior would change a bit.
pi_delocalized and hybridization_delocalized, which consider the delocalization, are also available (maybe slightly expensive).
(7/2 edited)
MCS calculation methods (disconnected_mcis/mces, connected_mcis/mces and tdmcis/mces), and clique detection methods called from them now return Tuple{Dict{T,T},Symbol}. The dict is the mapping of matched vertices/edges, and the symbol is the status (:done, :targetreached or :timedout)
In v0.15.0, significant performance improvements in maximum common substructure (MCS) methods have been made. Here are some API changes in the version.
tcmcis/tcmcesare renamed totdmcis/tdmcesinchiandinchikeycan take InChI options as optional arguments.pi_electronandhybridizationnow do not consider delocalization of lone pairs on N, O and S. Default subgraph isomorphism matcher functions usepi_electronto consider bond orders, so the matching behavior would change a bit.pi_delocalizedandhybridization_delocalized, which consider the delocalization, are also available (maybe slightly expensive).(7/2 edited)
disconnected_mcis/mces,connected_mcis/mcesandtdmcis/mces), and clique detection methods called from them now return Tuple{Dict{T,T},Symbol}. The dict is the mapping of matched vertices/edges, and the symbol is the status (:done, :targetreached or :timedout)