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rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
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Symmetric variable fragments are not replaced in both possible directions #3

Closed KramerChristian closed 6 years ago

KramerChristian commented 6 years ago

When running the transform query, the enumerator only creates one out of the several possible compounds if a fragment to be replaced is symmetric.

Here is a simplified example: Running a transform query with this input compound

C1CCC1CCN2CC2

yields (among others) this fragmentation:

constant: C1CCC1.C2CN2 variable: CC

Note that the variable linker is symmetric. The MMP database now contains transformations like

CC >> C(C)C

which should produce these two compounds:

C1CCC1C(C)CN2CC2 C1CCC1CC(C)N2CC2

, depending on which way round the transformation is applied. However, it only produces one of them. (The other one is produced too, but based on a different rule with much less pairs.)

KramerChristian commented 6 years ago

Resolved with commit at 25/06/2018.