Package org.openscience.cdk.config
Class Isotopes
java.lang.Object
org.openscience.cdk.config.IsotopeFactory
org.openscience.cdk.config.Isotopes
List of isotopes. Data is taken from the Blue Obelisk Data Repository,
version 10 [Willighagen, E. and Hutchinson, G. and Niehaus, C. and Buchwald, J. and Pfeiffer, M. and Leidert, D. and Brefort, J., Blue Obelisk Data Repository (version 10)].
The data set is described in the first Blue Obelisk paper [Guha, R. et. al.. J. Chem. Inf. Model.. 2006. 46].
The isotopes.dat
file that is used by this class is a binary class
of this data, improving loading times over the BODR XML representation. It is created
from the original BODR files using tools from the cdk-build-util
repository.
- Author:
- egonw
- Source code:
- main
- Belongs to CDK module:
- core
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Field Summary
Fields inherited from class org.openscience.cdk.config.IsotopeFactory
EMPTY_ISOTOPE_ARRAY
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Method Summary
Modifier and TypeMethodDescriptionstatic void
Clear the isotope information from atoms that are major isotopes (e.g.static void
clearMajorIsotopes
(IMolecularFormula formula) Clear the isotope information from istopes that are major (e.g.static Isotopes
Returns a singleton instance of this class.Methods inherited from class org.openscience.cdk.config.IsotopeFactory
add, configure, configure, configureAtoms, getElement, getElement, getElementSymbol, getExactMass, getIsotope, getIsotope, getIsotopes, getIsotopes, getIsotopes, getIsotopes, getMajorIsotope, getMajorIsotope, getMajorIsotopeMass, getNaturalMass, getNaturalMass, getSize, isElement
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Method Details
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getInstance
Returns a singleton instance of this class.- Returns:
- the singleton
- Throws:
IOException
- when reading of the data file did not work
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clearMajorIsotopes
Clear the isotope information from atoms that are major isotopes (e.g. 12C, 1H, etc).- Parameters:
mol
- the molecule
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clearMajorIsotopes
Clear the isotope information from istopes that are major (e.g. 12C, 1H, etc).- Parameters:
formula
- the formula
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