Prior versions had limitations when generating canonical SMILES or InChI keys in multi-threaded environments (e.g., within a Python multiprocessing pool). refactors the canonicalization engine to be fully thread-safe without requiring global locks.
With OEchem 2.3.0’s new consistent atom ordering, you can generate a canonical atom sequence that is identical for enantiomers when desired (or distinct when not). This is critical for training 3D GNNs: oechem 2.3.0
We are thrilled to announce the release of oechem 2.3.0, the latest version of our popular open-source chemical computing library. This new release brings a host of exciting features, improvements, and bug fixes that will enhance your chemical computing experience. oechem 2.3.0
OpenEye provides precompiled binaries for: oechem 2.3.0
Navigating the Molecular Landscape: A Comprehensive Overview of OEChem 2.3.0