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Web Services Manual
Programming Guide
Common Substructure
Find scaffold for a data set
The common substructure function, now available both as a
Daylight Web Service
and as part of the Daylight Toolkit Package, allows one
to take a set of
structures represented as SMILES
TM and generates a SMARTS
® scaffold
that captures all common substructure elements of that set.
In contrast to a traditional maximum common substructure (MCS), the SMARTS
®
scaffold may contain multiple fragments of common
substructure. The user can control the level of topology used (with
or without ring bond counts) and a minimum fragment size to
eliminate fragments of the scaffolds that are smaller than the
minimum.