Project Release Information
This release fixes E/Z isomerism detection from
2D/3D structures when no
other information is provided.
This is a bugfix release correcting the SMILES parser and the descriptor helper.
Some bugs in the feature calculation were fixed.
The ring loading now works properly.
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.
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.
JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, and conversion of different chemical file formats. It is written in 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.(This Description is auto-translated)