program option will produce
"difference fingerprints" for reaction SMILES, rather than
"normal" fingerprints. Such fingerprints represent
the difference between reactants and products and
characterize the transformation (sans mapping).
- Unlike normal fingerprints in which bits set represent the
presence of structural features, the bits in difference
fingerprints represent the presence of a difference in
the frequency of occurrence of structural features.
- Difference fingerprints cannot be used at the same time
as normal fingerprints with the 4.51 version of merlinserver.
However, they can be loaded as "alternate" fingerprints
for experimentation and used for clustering. We expect
to rectify this limitation in future releases.
Daylight Chemical Information Systems, Inc.