compare.isotope.pattern

Computes a similarity score between two different isotope abundance patterns.

Allows the user to access functionality in the
'CDK', a Java framework for chemoinformatics. This allows the user to load
molecules, evaluate fingerprints, calculate molecular descriptors and so on.
In addition, the 'CDK' API allows the user to view structures in 2D.

Zachary CharlopPowers

rcdk

Interface to the 'CDK' Libraries

Rajarshi Guha

Zachary Charlop-Powers

Emma Schymanski

compare.isotope.pattern function

<dl><dt>iso1</dt>
<dd>The first isotope pattern, which should be a <code>jobjRef</code> corresponding to the <code>IsotopePattern</code> class</dd>
<dt>iso2</dt>
<dd>The second isotope pattern, which should be a <code>jobjRef</code> corresponding to the <code>IsotopePattern</code> class</dd>
<dt>ips</dt>
<dd>An instance of the <code>IsotopePatternSimilarity</code> class. if <code>NULL</code> one will be constructed automatically</dd></dl>

Arguments

Author

Compare isotope patterns. — compare.isotope.pattern

<dl>

<dt>iso1</dt>
<dd>The first isotope pattern, which should be a <code>jobjRef</code> corresponding to the <code>IsotopePattern</code> class</dd>


<dt>iso2</dt>
<dd>The second isotope pattern, which should be a <code>jobjRef</code> corresponding to the <code>IsotopePattern</code> class</dd>


<dt>ips</dt>
<dd>An instance of the <code>IsotopePatternSimilarity</code> class. if <code>NULL</code> one will be constructed automatically</dd>

</dl>

compare.isotope.pattern: Compare isotope patterns.

Description

Usage

Value

Arguments

Author

References

See Also