countAdductRuleMatches: Check which structures are OK according to given adduct rules
In MetaDBparse: Annotate Mass over Charge Values with Databases and Formula Prediction
Description
Usage
Arguments
Value
See Also
Examples
View source: R/oxy-db_extended.R
Description
Calculate 'rules' for all compounds (requires iatom-ization)
Usage
1
countAdductRuleMatches(iatoms, adduct_rules)
Arguments
iatoms
Iatomcontainers with compounds
adduct_rules
Adduct rule table (default is data(adduct_rules))
Value
Table with all structures and if they pass the rules given for each adduct
See Also
matches,get.total.formal.charge
Examples
1
2
3
iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
data(adduct_rules)
addScore <- countAdductRuleMatches(iatom, adduct_rules = adduct_rules)
MetaDBparse documentation built on May 3, 2021, 5:09 p.m.
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Description Usage Arguments Value See Also Examples
View source: R/oxy-db_extended.R
Description
Calculate 'rules' for all compounds (requires iatom-ization)
Usage
1 | countAdductRuleMatches(iatoms, adduct_rules)
|
Arguments
iatoms |
Iatomcontainers with compounds |
adduct_rules |
Adduct rule table (default is data(adduct_rules)) |
Value
Table with all structures and if they pass the rules given for each adduct
See Also
matches,get.total.formal.charge
Examples
1 2 3 | iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
data(adduct_rules)
addScore <- countAdductRuleMatches(iatom, adduct_rules = adduct_rules)
|
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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