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Remove Morgan number overhead from MCS thread
Morgan invariant computation in MCSThread added ~12s overhead per test suite run without measurable benefit — SMSD's VF2/MCSPlus algorithms don't use the MorganNumber atom property internally. Morgan-based MCS pruning should be implemented in the SMSD library (AtomMatcher) where it can directly constrain the compatibility graph. Removed from RDT to keep mapping fast.
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  • src/main/java/com/bioinceptionlabs/reactionblast/mapping/graph

src/main/java/com/bioinceptionlabs/reactionblast/mapping/graph/MCSThread.java

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@@ -309,10 +309,6 @@ public MCSSolution call() throws Exception {
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private IAtomContainer getNewContainerWithIDs(IAtomContainer mol)
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throws CDKException, CloneNotSupportedException {
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/*
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Generating SMILES speed ups the mapping process by n-FOLDS
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May be this is CDK inherent bug, which relies on the properties set by the SMILES
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*/
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if (mol != null && mol.getAtomCount() > 0) {
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IAtomContainer ac;
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ac = ExtAtomContainerManipulator.cloneWithIDs(mol);

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