Indigo 1.7.0¶
26 May 2022
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 14 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