aberHRML/mzAnnotation: mzAnnotation 2.0.0
Description
All chemical structure (SMILES, InChI) and chemoinformatics functionality based on OpenBabel has now be moved to the cheminf package.
The adduct, isotope and transformation rules functions
adduct()
,isotope()
andtransformations()
have been renamed toadduct_rules()
,isotope_rules()
andtransformation_rules()
respectively.Added the
adduct_names()
,isotope_names()
andtransformation_names()
functions to list the available adducts, isotopes and transformations in the default rules tables.Added
suitableElementRanges()
to calculate minimum and maximum elemental ranges for a specified molecular mass, suitable for molecular formula generation.Added
elementRatios()
for calculating the ratio between all elements present in specified molecular formulas.Added
CHOproportion()
for calculating the proportion of CHO present in specified molecular formulas.Added functions for calculating the rings plus double bonds equivalent (
rdbe()
), LEWIS valence testlewis()
andsenior()
molecular graph test for molecular formulas.Added functions (
goldenRules()
,elementCountCheck()
,elementRatioCheck()
) for calculating the Golden Rules 2, 3, 5 and 6 from Kind et al. 2007.Added
ipMF()
for generating molecular formulas for electrospray ionisation products.Added
transformationPossible()
to test if a transformation between two molecular formulas is possible.count.elements()
is now re-exported from the CHNOSZ package.The
digits
option is now set to 7 on package load.The specified
adduct
,isotope
andtransformation
arguments are now checked against the specifiedadduct_rules_table
,isotope_rules_table
andtransformation_rules_table
incalcM()
andcalcMZ()
. An error is thrown if an are not present.Numerous function documentation improvements.
Files
aberHRML/mzAnnotation-v2.0.0.zip
Files
(64.6 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/aberHRML/mzAnnotation/tree/v2.0.0 (URL)