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.
|Tags||Scientific/Engineering Chemistry Software Development Libraries Java Libraries Medical Science Bioinformatics Utilities|
|Operating Systems||OS Independent|
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.