pubchemInchikey2sdf {ChemmineR} | R Documentation

## Query pubchem by InChIKeys sttrings and get SDF back

### Description

Use PubChem API to get CIDs by InChIKeys

### Usage

    pubchemInchikey2sdf(inchikeys)

### Arguments

`inchikeys` | Character vector, InChIKey strings.

### Value

a list of 2 items. the first item "sdf_set" is a 'SDFset' object. It contains all queried and successful SDF infomation. The second item "sdf_index" is a named numeric vector. It records whether all input InChIKeys have successful returns in the 'SDFset' object. If so, a non-zero value is returned as the index of where it exists in the 'SDFset' object, if not, 0 is returned.

### Author(s)

Le Zhang

### References

PubChem PUG REST: https://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST_Tutorial.html

### Examples

    	## Not run:
    	 ## fetch 2 compounds from PubChem
    	 inchikeys <- c(
    	 "ZFUYDSOHVJVQNB-FZERPYLPSA-N",
    	 "KONGRWVLXLWGDV-BYGOPZEFSA-N",
    	 "AANKDJLVHZQCFG-WLIQWNBFSA-N",
    	 "SNFRINMTRPQQLE-JQWAAABSSA-N"
    	 )
    	 pubchemInchikey2sdf(inchikeys)

    ## End(Not run)

[Package ChemmineR version 3.46.0 Index]