8000 API changes in v0.15.0 · Issue #98 · mojaie/MolecularGraph.jl · GitHub
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API changes in v0.15.0 #98

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mojaie opened this issue Jun 29, 2023 · 0 comments
Closed

API changes in v0.15.0 #98

mojaie opened this issue Jun 29, 2023 · 0 comments
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mojaie commented Jun 29, 2023 •
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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, :tar 8000 getreached or :timedout)
@mojaie mojaie added the announcement Just to announce label Jun 29, 2023
@mojaie mojaie pinned this issue Jun 29, 2023
@mojaie mojaie unpinned this issue Jan 10, 2024
timholy added a commit to timholy/MolecularGraph.jl that referenced this issue May 23, 2024
@timholy
Create NEWS.md
2db87b5 
This copies the text of mojaie#98 and mojaie#105 into a NEWS.md file
@timholy timholy mentioned this issue May 23, 2024
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mojaie pushed a commit that referenced this issue Jun 8, 2024
@timholy
Create NEWS.md (#109)
f80e526 
This copies the text of #98 and #105 into a NEWS.md file
@mojaie mojaie closed this as completed Jun 17, 2024
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