From: Steffen Neumann <sneumann@ipb-halle.de>
git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@111340 bc3139a8-67e5-0310-9ffc-ced21a209358
Steffen Neumann authored on 08/12/2015 20:19:20
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Package: Rdisop |
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Title: Decomposition of Isotopic Patterns |
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-Version: 1.31.0 |
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-Date: 2014-01-28 |
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+Version: 1.31.1 |
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+Date: 2015-12-08 |
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Author: Anton Pervukhin <apervukh@minet.uni-jena.de>, Steffen Neumann <sneumann@ipb-halle.de> |
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Maintainer: Steffen Neumann <sneumann@ipb-halle.de> |
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Description: Identification of metabolites using high precision mass |
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new file mode 100644 |
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+## |
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+## These checks require the correct values !!! |
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+## |
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+ |
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+test.getMoleculeWithCharge <- function() {
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+ checkEqualsNumeric(852.354928, |
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+ getMolecule("C49H56FeN4O6",initializePSE(),z=0)$exactmass,
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+ tolerance = 0.00005) |
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+ |
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+} |
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+ |
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+test.cid24892761 <- function() {
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+ checkEqualsNumeric(447.089515, |
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+ getMolecule("C15H23N6O5Se+",c(initializePSE(),initializeCharges()),z=1)$exactmass,
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+ tolerance = 0.00005) |
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+ |
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+ |
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+} |
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+ |
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+test.cid24892761 <- function() {
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+ checkEqualsNumeric(447.089515, |
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+ getMolecule("C15H23N6O5Se+",c(initializePSE(),initializeCharges()),z=-1)$exactmass,
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+ tolerance = 0.00005) |
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+ |
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+ |
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+} |
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+ |
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+ |