pubchemInchi2cid: Query pubchem by InChI sttrings and return CIDs

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

Query pubchem by InChI sttrings and return CIDs

Description

Use PubChem API to get CIDs by InChI sttrings. This function sends one request per InChI. For courtesy, it is not recommended to parellelize this function.

Usage

pubchemInchi2cid(inchis, verbose = TRUE)

Arguments

inchis	Character vector of InChI strings
verbose	Logical, show verbose information?

Value

a numeric vector of CIDs with names. Successful requests will have empty names, requests with invalid InChI strings will have name "invalid" and requests with valid InChI but not found in PubChem will have name "not_found"

Author(s)

Le Zhang

References

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

Examples

	## Not run: 
	  inchis <- c(
         "InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1", 
         "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3", 
         "InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/t5-,11-,12+,13+,14-,15-/m1/s1",
         "InChI=abc"
     )
     pubchemInchi2cid(inchis)

	
## End(Not run)

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.