CIRgetR-package: R interface for chemical identifier translation through the...

In dgrapov/CIRgetR: R interface for chemical identifier translation through the Chemical Identifier Resolver (CIR)

Description

Translation from molecular structural identifiers (InchI, smiles, etc.) to variety of options made available through the Chemical Identifier Resolver (CIR, http://cactus.nci.nih.gov/chemical/structure) including: biological data bases identifiers (PubChem, ChemSpider, etc.), structural information files, and images.

Details

Package:	CIRgetR
Type:	Package
Version:	1.0
Date:	2013-05-05
License:	Artistic-2.0

~~ An overview of how to use the package, ~~ ~~ including the most important functions ~~

Author(s)

Dmitry Grapov [e-mail]

References

https://github.com/dgrapov/CIRgetR

See Also

~~ Optional links to other man pages, e.g. ~~ ~~ <pkg> ~~

Examples

#test
id<- c("C[N+](C)(C)[O-]", "CC(=O)Oc1ccccc1C(=O)O")      
opts<-c("smiles", "names", "iupac_name", "cas", "inchi", "stdinchi", "inchikey", "stdinchikey",
        "ficts", "ficus", "uuuuu", "image", "file", "mw", "monoisotopic_mass","chemspider_id",
        "pubchem_sid", "chemnavigator_sid", "formula", "chemnavigator_sid")     

translations<-sapply(1:length(opts), function(i)
    {
        CIRgetR(id=id,to=opts[i],return.all=FALSE)
    })
colnames(translations)<-opts    

#image test
CIRgetR(id,to="image")

dgrapov/CIRgetR documentation built on May 15, 2019, 7:21 a.m.