describe: Get the compound information
In YonghuiDong/MSbox: Mass Spectrometry Tools
describe R Documentation
Get the compound information
Description
get compound formula and structure from https://cactus.nci.nih.gov/chemical/structure
Usage
describe(chem, representation = "formula", info = FALSE)
Arguments
chem,
chemical name of the compound
representation,
representation methods, formula is default
info,
extra molecular information that users can query
Author(s)
Yonghui Dong
Examples
## Not run:
describe('malic acid', "formula")
describe(c('malic acid', 'citric acid', 'tartaric acid'), "smiles")
## End(Not run)
YonghuiDong/MSbox documentation built on Jan. 12, 2023, 3:48 p.m.
R Package Documentation
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| describe | R Documentation |
Get the compound information
Description
get compound formula and structure from https://cactus.nci.nih.gov/chemical/structure
Usage
describe(chem, representation = "formula", info = FALSE)
Arguments
chem, |
chemical name of the compound |
representation, |
representation methods, formula is default |
info, |
extra molecular information that users can query |
Author(s)
Yonghui Dong
Examples
## Not run:
describe('malic acid', "formula")
describe(c('malic acid', 'citric acid', 'tartaric acid'), "smiles")
## End(Not run)
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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