Release v3.4.9#18

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martin-sicho wants to merge 181 commits intomasterfrom

Commits on Dec 2, 2024

start new cycle
martin-sicho
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Commits on May 3, 2025

Commits on May 5, 2025

implement molecule filtering and scoring enhancements in FastROCS scorer
fulopjoz
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enhance FastROCS scorer with optimized memory management and adaptive resource utilization
fulopjoz
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add FastROCS scorer implementation with optimized memory management and adaptive resource utilization
fulopjoz
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add new FastROCS scorer implementation with conformer generation and scoring capabilities
fulopjoz
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Implement new feature for user authentication and improve error handling
fulopjoz
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add new binary file for model3-4 version 1 in FastROCS tutorial
fulopjoz
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Enhance ROCS function to support GPU acceleration and improve input handling for RDKit molecules
fulopjoz
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Add detailed docstring for OpenEyeScorer initialization parameters and update licensing information
fulopjoz
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Refactor OMEGA and ROCS functions for improved file handling and error management; increase conformer sampling and optimize scoring process.
fulopjoz
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Improve worker calculation and error handling in FastROCS; adjust CPU core allocation, enhance memory pool initialization, and standardize logging intervals.
fulopjoz
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Enhance OMEGA and ROCS functions with configurable parameters for conformer generation and threading; improve error handling and memory management.
fulopjoz
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notebook with examples or rocs scorers and drugex implementation pipeline
fulopjoz
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Enhance memory management in ez_rocs module; initialize OpenEye memory pool at import and improve error handling during initialization.
fulopjoz
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Enhance FastROCS module with improved memory management and optimized filtering criteria; initialize OpenEye memory pool at import, adjust worker calculations, and streamline database preparation f…
fulopjoz
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Reduce verbosity in GPU preparation logging; only log significant discrepancies in processed molecule counts.
fulopjoz
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completed pipeline on fastrocs scorer
fulopjoz
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Add GPU performance comparison script for ROCS scorers
fulopjoz
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Add ROCS scorers comparison script to benchmark ez_rocs and fastrocs implementations
fulopjoz
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Add benchmark scripts for ez_rocs and fastrocs GPU performance comparison
fulopjoz
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Add detailed README for DrugEx-ROCS scorers with configuration and usage examples
fulopjoz
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folder with ipynb output from example drugex-rocs run
fulopjoz
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some ideas how to make the pipeline RL faster ??
fulopjoz
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remove old version ipynb
fulopjoz
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Commits on May 9, 2025

Remove fastrocs_v2_scorer.py file as part of codebase cleanup.
fulopjoz
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Commits on May 10, 2025

Commits on May 19, 2025

Commits on May 20, 2025

Commits on May 22, 2025

Update .gitignore to include new entries for drugex_rocs_backup_files and tutorial/rocs/docs, ensuring proper exclusion of backup and documentation files from version control.
fulopjoz
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Commits on Jun 10, 2025

Add new ROCS model files and trypsin data
fulopjoz
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Commits on Jun 16, 2025

Commits on Jun 18, 2025

print extra errors, pass through all config settings to _isolated_scoring_workers, add suffix to scorer key
HellevdM
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Commits on Jun 23, 2025

Commits on Aug 25, 2025

Commits on Aug 26, 2025

replace deprecated Draw.DrawingOptions() by Draw.MolDrawOptions()
HellevdM
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Commits on Aug 29, 2025

Commits on Sep 16, 2025

small fix in confomer generation import and rocs command build
HellevdM
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Commits on Sep 25, 2025

Merge branch 'feature/loss_tolerance' into 'dev'
HellevdM
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Commits on Oct 12, 2025

Commits on Oct 13, 2025

Merge branch 'dev' into feature/rocs-scoring
fulopjoz
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Commits on Oct 14, 2025

Commits on Oct 17, 2025

Commits on Oct 23, 2025

--h
fulopjoz
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Commits on Oct 24, 2025

Commits on Oct 29, 2025

Merge pull request #1 from HellevdM/feature/rocs-scoring
fulopjoz
authored

Commits on Oct 30, 2025

Commits on Nov 5, 2025

Commits on Nov 17, 2025

Commits on Nov 24, 2025

Commits on Dec 15, 2025

Commits on Jan 8, 2026

Commits on Jan 14, 2026

Commits on Jan 16, 2026

Merge pull request #17 from CDDLeiden/feature/docker
martin-sicho
authored

Commits on Feb 11, 2026

Commits on Feb 12, 2026

Commits on Feb 13, 2026

Commits on Feb 16, 2026

decrease sklearn version for tutorial
martin-sicho
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Commits on Feb 19, 2026

update docker runner tests
martin-sicho
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