Fingerprint function

FCFP fingerprints = Functional Connectivity Fingerprints substructure descriptors (0 fingerprints)... 

The tanimoto function is used to compute the Tanimoto similarity of two bitstrings. The input bit strings would have been computed with the publicl66keys function or another equivalent fragment key or fingerprint function. 

Fingerprints a metric of structural similarity In a global structure search, very similar structures always appear frequently. Duplicate structures do not only create inconvenience in postprocessing, but also lead to the situation that the search is trapped in some local minimum but not the ground state. Therefore, a technique to measure the similarities between structures is needed. In USPEX, we use the so-called fingerprint function to describe a crystal structure. It is very similar to pair distribution function (PDF), which for an elemental solid is ... 

One can measure the similarity between two structures by calculating the cosine distance between two fingerprint functions. 

Rowell and co-workers [62-64] have developed an electrophoretic fingerprint to uniquely characterize the properties of charged colloidal particles. They present contour diagrams of the electrophoretic mobility as a function of the suspension pH and specific conductance, pX. These fingerprints illustrate anomalies and specific characteristics of the charged colloidal surface. A more sophisticated electroacoustic measurement provides the particle size distribution and potential in a polydisperse suspension. Not limited to dilute suspensions, in this experiment, one characterizes the sonic waves generated by the motion of particles in an alternating electric field. O Brien and co-workers have an excellent review of this technique [65]. 

Fingerprint region (Section 13 20) The region 1400-625 cm of an infrared spectrum This region is less character istic of functional groups than others but varies so much from one molecule to another that it can be used to deter mine whether two substances are identical or not Fischer esterification (Sections 15 8 and 19 14) Acid cat alyzed ester formation between an alcohol and a carboxylic acid... 

High performance spectroscopic methods, like FT-IR and NIR spectrometry and Raman spectroscopy are widely applied to identify non-destructively the specific fingerprint of an extract or check the stability of pure molecules or mixtures by the recognition of different functional groups. Generally, the infrared techniques are more frequently applied in food colorant analysis, as recently reviewed. Mass spectrometry is used as well, either coupled to HPLC for the detection of separated molecules or for the identification of a fingerprint based on fragmentation patterns. ... 

These functions serve as phenomenological fingerprints of the system, but more Importantly can be related to theoretical models of the adsorption process. 

Clearly, within the conceptual framework described above, there is extensive room for exploration in creating fingerprints and similarity measures to retrieve molecules based on varying conceptions of similarity [42—441. The simplest types of fingerprint consist simply of features indices that map the presence or absence of a small library of functional groups. The most well known and effective are the MACCS keys. These were initially chemical feature indices, that we later used successfully as a similarity metric. 

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