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CDDLeiden
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DrugEx
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Fix bugs and improve robustness of ROCS scoring
- #19
#19
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fulopjoz
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CDDLeiden/DrugEx:dev
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fulopjoz:fix/rocs-scoring-followup
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Fix bugs and improve robustness of ROCS scoring
#19
fulopjoz
wants to merge 4 commits into
CDDLeiden:dev
CDDLeiden/DrugEx:dev
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fulopjoz:fix/rocs-scoring-followup
fulopjoz/DrugEx:fix/rocs-scoring-followup
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Commits on Feb 25, 2026
fix(scorers): fix bugs in OpenEye ROCS scorer
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fix(tutorial): resolve ROCS script paths from file location
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docs(scorers): document RDKit ROCS alignment behavior
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feat(scorers): add timeout parameter to RDKitConformerGenerator
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