get.pubchem.annotations.all: get.pubchem.annotations.all

In cbroeckl/csu.pmf.tools: a collection of features used internally at CSU PMF for non-targeted metabolomics data processing

get.pubchem.annotations.all

Description

use PUG view to retrieve, for example, all pubchem values for 'Dissociation Constants', or other annotations. all annotations found: https://pubchem.ncbi.nlm.nih.gov/rest/pug/annotations/headings/JSON

Usage

get.pubchem.annotations.all(annotation = "")

Arguments

annotation

character. must be an exact text match (case sensitive) to values as reported here: https://pubchem.ncbi.nlm.nih.gov/rest/pug/annotations/headings/JSON

Details

useful for moving from chemical name to digital structure representation. greek letters are assumed to be 'UTF-8' encoded, and are converted to latin text before searching. if you are reading in your compound name list, do so with 'encoding' set to 'UTF-8'.

Value

returns a data frame with pubchem CID, compound name, data source, and returned value. All data except CID are returned as character (text) as many values are a mix of text and numeric characters.

Author(s)

Corey Broeckling

cbroeckl/csu.pmf.tools documentation built on Jan. 26, 2024, 6:27 p.m.