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MMP Fragmentation nodes threshold filtering is incorrect #20

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sroughley opened this issue May 9, 2023 · 0 comments
Open

MMP Fragmentation nodes threshold filtering is incorrect #20

sroughley opened this issue May 9, 2023 · 0 comments
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The calculation of the complexity cutoff threshold is incorrect when molecules are not including a single cut fragmentation.

The code at

vernalis-knime-nodes/com.vernalis.knime.chem.mmp/src/com/vernalis/knime/mmp/nodes/fragutil/fragment/abstrct/AbstractMMPFragmentNodeModel.java

Lines 1053 to 1055 in 069d18a

numberOfFragmentations += matchingBondCount;
// Each 1-bond cut can be either way around...
numberOfFragmentations *= 2;
should only be executed when minCuts == 1
@sroughley sroughley added the bug Something isn't working label May 9, 2023
@sroughley sroughley self-assigned this May 9, 2023
sroughley added a commit that referenced this issue May 15, 2023
@sroughley
Update to v1.36.3
909dc55 
Bug Fixes
* Fixes error in complexity estimation when a single bond cut is not
being made (See #20)
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