getPCInChIKey: Retrieve InChIKey from PubChem CID
In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions
Description
Usage
Arguments
Details
Value
Author(s)
References
Examples
View source: R/ChemicalCuration.R
Description
Retrieves InChIKey from PubChem CID using PUG REST.
Usage
1
getPCInChIKey(query, from = "cid", to="InChIKey")
Arguments
query
ID to be converted
from
Type of input ID (default cid, i.e. PubChem CID)
Details
This searches PubChem for the CID and returns the InChIKey. The function
may work for other output, but this has not been tested.
Value
The InChIKey
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
References
PubChem search: http://pubchem.ncbi.nlm.nih.gov/
Pubchem REST:
https://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST.html
Examples
1
getPCInChIKey("2519")
schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.
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Description Usage Arguments Details Value Author(s) References Examples
View source: R/ChemicalCuration.R
Description
Retrieves InChIKey from PubChem CID using PUG REST.
Usage
1 | getPCInChIKey(query, from = "cid", to="InChIKey")
|
Arguments
query |
ID to be converted |
from |
Type of input ID (default |
Details
This searches PubChem for the CID and returns the InChIKey. The function may work for other output, but this has not been tested.
Value
The InChIKey
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
References
PubChem search: http://pubchem.ncbi.nlm.nih.gov/
Pubchem REST: https://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST.html
Examples
1 | getPCInChIKey("2519")
|
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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