hi，everyone!
one molecule has ring system(isolated rings or fused rings). firstly, by using
RingSearch() to find rings. secondly, locate functional groups linked to the
rings as the final target submolecule. to reach this goal, by utilizing
findSubstructure() pattern (plus other algorithms) to search and locate all
linked functional groups' positions. when this goal accomplished, break all
bonds at these positions and acquire target substructure.
take a detailed example :
i want to split this molecule( UniversalSmiles)
CCCOC(=O)C1=C(C=C(C(=C1)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)C)OCCCl)N(=O)=O at
atom positions: 30-31, 1-2,16-17 to get this target substructure
CCOC(=O)C1=C(C=C(C(=C1)S(=O)(=O)N)OC)N(=O)=O
currently, after getting all the posistions, i use
FragmentUtils.splitMolecule()(in a protected class) method to split molecules.
but this strategy only supports step by step splitting and requires
reconstructing structure as final tartget substructure.
the question is : is there an algorithm(or a strategy) to split the molecule at
all the positions(30-31, 1-2,16-17) only once to fully get the
substructure(CCOC(=O)C1=C(C=C(C(=C1)S(=O)(=O)N)OC)N(=O)=O) without
reconstruction?
this issue has trapped me for many days.
Regards!
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