iatom.to.charge: Get formal charge from iatomcontainer
In MetaDBparse: Annotate Mass over Charge Values with Databases and Formula Prediction
Description
Usage
Arguments
Value
See Also
Examples
Description
This function takes iatomcontainer object and returns the formal charge.
Usage
1
iatom.to.charge(iatoms, silent = TRUE)
Arguments
iatoms
list of rcdk iatomcontainers
silent
suppress warnings?, Default: TRUE
Value
Character vector of formal charges per iatomcontainer.
See Also
Examples
1
2
iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
ch = iatom.to.charge(iatom)
MetaDBparse documentation built on May 3, 2021, 5:09 p.m.
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Description Usage Arguments Value See Also Examples
Description
This function takes iatomcontainer object and returns the formal charge.
Usage
1 | iatom.to.charge(iatoms, silent = TRUE)
|
Arguments
iatoms |
list of rcdk iatomcontainers |
silent |
suppress warnings?, Default: TRUE |
Value
Character vector of formal charges per iatomcontainer.
See Also
Examples
1 2 | iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
ch = iatom.to.charge(iatom)
|
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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