Note: An active OpenEye license file ( oe_license.txt ) is still required. Academic licenses are free upon request.
Happy computing with oechem 2.3.0!
A standout addition is a novel algorithm for substructure searching order ranking. The method OEIsSubstructOfRanked() evaluates whether a query molecule is a substructure of a target, but with . oechem 2.3.0
pip install openeye-oechem==2.3.0
Additionally, a new asynchronous file iterator ( OEMolAsyncReader ) allows non-blocking reading of multi-gigabyte SDF or SMILES files. This is particularly useful for web services or interactive notebooks where you want to process molecules as they stream in, without freezing the UI. Note: An active OpenEye license file ( oe_license
The features introduced in OEChem 2.3.0 solidified its role in several key research areas: Primary Benefit A standout addition is a novel algorithm for
: The toolkit is integrated into machine learning and language model-based chemical searches to identify novel molecules, such as new antivirals or opioids, based on structural similarity. Integration in Chemical Reports