Oechem 2.3.0 !link! -

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:

The release of OEChem 2.3.0 was not merely a maintenance update; it introduced specific enhancements that streamlined the cheminformatics toolkit. While the OpenEye platform is modular—containing separate toolkits for depiction (OEDepict), graph theory (OEGraphSim), and shape analysis (OEShape)—OEChem acts as the foundational bedrock. 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. With OEchem 2