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Indigo 1.7.0

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@mkviatkovskii mkviatkovskii released this 26 May 08:41
· 575 commits to master since this release

Features

  • API web service: added /render endpoint for rendering compounds and reactions
  • API: added logP calculation to Python API
  • API: added atom hybridization calculation to Python API
  • API: added salt stripping method to Python API
  • Core: added support for multistep reactions
  • Ketcher WASM API: added InChIKey calculation method
  • API: Added Jupyter notebooks with examples of using Indigo in machine learning
  • API: Added initial version of graph neural networks featurizers

Improvements

  • ZLib updated to 1.2.12
  • LibPNG updated to 1.6.37
  • TinyXML updated to TinyXML2 9.0.0
  • Bingo PostgreSQL support to Postgres 13 and 144 added, thanks @SPKorhonen,
    dropped support for Postgres 9.6

Bugfixes

  • Bingo Elastic: fixed exact search (#644)
  • Core: ketcher format loader: options handling fixed (#588)
  • API: Fixed name() calling for RXNV3000 format (#678)
  • Numerous fixes for Ketcher data format (#689, #711, #733, #734)
  • API web service: fixed descriptors calculation

Full Changelog: indigo-1.6.1...indigo-1.7.0