Indigo
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epam
Universal cheminformatics toolkit, utilities and database search tools
[X2I030F8RY_inchi.txt](https://github.com/epam/Indigo/files/6006908/X2I030F8RY_inchi.txt) Hello, When using IndigoInchi's getInchi function on these structures a non-standard inchi is generated even when no options are specified. Using inchi executable directly on these structures with default...
We used Code snippet: IndigoObject struct; if (structureMolfile.contains("RXN")) { // load as Reaction string struct = indigoApi.loadReaction(structureMolfile); } else { // load as regular molfile string struct = indigoApi.loadMolecule(structureMolfile); }...
#815 Replace ObjArray with std::vector. ObjArray is removed from PropertiesMap class. std classes are used instead.
Issue #520: replace RedBlackMap and RedBlackSet implementation with standard containers Partial implementation: fix for MoleculeAlleneStereo
We have freshly implemented Lee-Crippen SMARTS pKa calculation method. Using new datasets from various sources we need to adjust the decision SMARTS-tree, which is an essential part of this method,...
Issue #520: core: replace RedBlackMap and RedBlackSet implementation Partial implementation: replace RedBlackMap in BaseReactionSubstructureMatcher class
Issue #520: core: replace RedBlackMap and RedBlackSet implementation Partial implementation: replace RedBlackMap in MultipleCdxLoader class
Issue #520: core: replace RedBlackMap and RedBlackSet implementation Partial implementation: replace RedBlackMap in MolfileSaver class
**Steps to Reproduce** 1. Use Indigo library (1.7.4). In python 3.9 2. The following code was run ``` from indigo import Indigo from indigo.renderer import IndigoRenderer from indigo.inchi import IndigoInchi...
