Package org.openscience.cdk.formula
Class MassToFormulaTool
java.lang.Object
org.openscience.cdk.formula.MassToFormulaTool
Deprecated.
Please use MolecularFormulaGenerator
Tool to determine molecular formula consistent with a given accurate mass. The molecular formulas are not validate. It only consist in generate combination according object (see MolecularFormulaChecker). The algorithm is published in Rojas-Cherto M. et.al. [Rojas-Cherto, Miguel et. al.. Bioinformatics. 2011. ].
MassToFormulaTool mf = new MassToFormulaTool(); double myMass = 133.004242; IMolecularFormulaSet mfSet = mf.generate(myMass);
The elements are listed according on difference with the proposed mass.
- Author:
- miguelrojasch
- Source code:
- main
- Belongs to CDK module:
- formula
- Created on:
- 2007-03-01
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Constructor Summary
ConstructorsConstructorDescriptionMassToFormulaTool
(IChemObjectBuilder builder) Deprecated.Construct an instance of MassToFormulaTool. -
Method Summary
Modifier and TypeMethodDescriptiongenerate
(double mass) Deprecated.Method that actually does the work of extracting the molecular formula.Deprecated.Get the restrictions that must be presents in the molecular formula.void
Deprecated.Set the default restrictions that must be presents in the molecular formula.void
setRestrictions
(List<IRule> rulesNew) Deprecated.Set the restrictions that must be presents in the molecular formula.
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Constructor Details
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MassToFormulaTool
Deprecated.Construct an instance of MassToFormulaTool. It is necessary because different matrix have to build. Furthermore the default restrictions are initiated.- See Also:
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Method Details
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setRestrictions
Deprecated.Set the restrictions that must be presents in the molecular formula.- Parameters:
rulesNew
- The restrictions to impose- Throws:
CDKException
- See Also:
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getRestrictions
Deprecated.Get the restrictions that must be presents in the molecular formula.- Returns:
- The restrictions to be imposed
- See Also:
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setDefaultRestrictions
public void setDefaultRestrictions()Deprecated.Set the default restrictions that must be presents in the molecular formula.- See Also:
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generate
Deprecated.Method that actually does the work of extracting the molecular formula.- Parameters:
mass
- molecular formula to create from the mass- Returns:
- the filled molecular formulas as IMolecularFormulaSet
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