iatom.to.smiles: Get SMILES from iatom container

In MetaDBparse: Annotate Mass over Charge Values with Databases and Formula Prediction

Description

This function takes an rcdk iatomcontainer and returns SMILES

Usage

iatom.to.smiles(iatoms, smitype = "Canonical", silent = TRUE)

Arguments

iatoms	list of iatomcontainers
smitype	Which type of SMILES to export?, Default: 'Canonical'
silent	Suppress warnings?, Default: TRUE

Value

character vector of SMILES in the chosen format

See Also

get.smiles,smiles.flavors jcall

Examples

 iatom = smiles.to.iatom(c('OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O'))
 smi = iatom.to.smiles(iatom)

Example output

Loading required package: rvest
Loading required package: xml2
Loading required package: RCurl
Loading required package: XML

Attaching package: ‘XML’

The following object is masked from ‘package:rvest’:

    xml

Loading required package: SPARQL
OpenJDK 64-Bit Server VM warning: Can't detect primordial thread stack location - find_vma failed

MetaDBparse documentation built on May 3, 2021, 5:09 p.m.