pubchemInchi2cid {ChemmineR} | R Documentation

## 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)

[Package ChemmineR version 3.46.0 Index]