Dear All,
I am trying to calculate MCS-based similarity between monosaccharides.
Thus, there are different positions of -H, -OH or -CH3 ( up/below the
plane) in the monosaccharides I would like to compare. MCS algorithm seems
to me unable to handle chiral carbons and it can not differentiate chiral
changes in ligands.
Moreover, it also fails to differentiate between position of atoms in
symmetrical positions.For example I have 6 atoms ring (C1, C2, C3, C4, C5,
O5) with one -CH3 at C1 and another structure with -CH3 at C5. MCS can not
differentiate such structures.
Is there some way or workaround to get correct common substructure ?
Thanking you
Sushil
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