Release Notes: This release fixes E/Z isomerism detection from 2D/3D structures when no other information is provided.
Release Notes: This is a bugfix release correcting the SMILES parser and the descriptor helper.
Release Notes: Some bugs in the feature calculation were fixed. The ring loading now works properly.
Release Notes: This release allows the user to switch off the automatic aromaticity check and assignment. This allows using query input structures without complete aromatic systems. Several minor bugs were fixed.
Release Notes: This release consolidates the caller pipe for the protonation model, which caused problems for the SMARTS matching and the SDF export. The problems were caused by deleting hydrogen atoms during SMARTS matching or SDF export.
Release Notes: This release adds full atom label caching and fixes the indexing bug for the last atom of the already cached atom labels. Furthermore, the LeVerrier-Faddeen-Frame calculation method for characteristic polynoms was added. Characteristic polynoms can be used in their general form with all available atom and bond labels for weighted graphs. They are highly important to check for isospectral graphs, which is a well known term in graph theory and chemical graph theory.
Release Notes: This version fixes several minor bugs in the atom label cache calculation hierachy and in updating the atom label cache when deleting atoms. Those bugs mainly affected the atom type, the kekulization, and the partial charge.
Release Notes: A code cleanup was made, making this the final release for the object oriented 'stability metric' redesign. The JOELib2 project moved from pre-alpha to an alpha release.
Release Notes: This release has reduced the Abstractness/Instability distance to the optimum for several packages. This caused the introduction and renaming of several interfaces and classes of this pre-alpha release.
Release Notes: This release fixes the recursive atom and bond label calculation dependency for aromaticity, kekule bond order, and hybridization. Additionally, it fixes the bug for reading the cached atom labels from files.