The figure shows how bits in a fingerprint can be linked to a structural motif on the query (parent) structure.
Structural comparison of our evolutionarily optimized protein to the parent structure (Fig. 5a c) indicates that protein DX shares some of the same stabilizing factors as thermophilic proteins.
Left – input structure; right –core parent structure used by InChI, with canonical atomic numbers.
As will be shown later, there may exist multiple possible ways of having a parent structure.
This sublayer '/q' is simply the net charge of the core parent structure.
The substructure is merged based on a saddle threshold (third panel) into parent structure (fourth panel).
The constrained analogs were all much less potent than their acyclic parent structure.
In the InChI string, the core parent structure is encoded by a string composed of several layers.
Scarf repairs are complex to design and require the removal of significant parent structure, particularly for thick skins.
