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… resource utilization
…nd adaptive resource utilization
…scoring capabilities
…andling for RDKit molecules
…d update licensing information
…r management; increase conformer sampling and optimize scoring process.
… core allocation, enhance memory pool initialization, and standardize logging intervals.
…former generation and threading; improve error handling and memory management.
…y pool at import and improve error handling during initialization.
… filtering criteria; initialize OpenEye memory pool at import, adjust worker calculations, and streamline database preparation for better performance.
…crepancies in processed molecule counts.
Co-authored-by: H.W. van den Maagdenberg <h.w.van.den.maagdenberg@lacdr.leidenuniv.nl>
Co-authored-by: H.W. van den Maagdenberg <h.w.van.den.maagdenberg@lacdr.leidenuniv.nl>
Co-authored-by: H.W. van den Maagdenberg <h.w.van.den.maagdenberg@lacdr.leidenuniv.nl>
Co-authored-by: H.W. van den Maagdenberg <h.w.van.den.maagdenberg@lacdr.leidenuniv.nl>
Looks all good on my end so merging.
Add Docker image and compose files for Jupyter Lab server with DrugEx and QSPRpred installed
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Battle tested at the 9ADD workshop so I think we can make a new release finally. Changes:
Change Log
From v3.4.8 to v3.4.9
Fixes
Changes
SequenceExplorerthe current epoch and the maximum number of rl epochs arenow logged to the
{model_name}_fit.logfile.weights_only=Trueintorch.loadto the loading inModel.loadStatesFromFilesothe warning about arbitrary code execution from PyTorch is no longer raised.
Removed Features
None.
New Features
Generator.fit. Setting a loss tolerance allowsa small increase in the training loss before stopping training early if the
valid_fractionis increased.