Description Usage Arguments Details Value Author(s) See Also
The PubChem compound collection stores a variety of information for each molecule. These include canonical SMILES, molecular properties, substance associations, synonyms etc.
This function will extract a subset of the molecular property information for one or more compound ID's
1 |
cid |
A vector of one or more compound ID's |
quiet |
If |
from.file |
If |
Processing a large number of compound ID's can take a long time. For large numbers of CID's the resultant XML file can be many megabytes. This may take a long time to download. After download it takes approximate 20 sec to process a 23MB data file.
It should also be noted that the data files are downloaded using the R interface to Curl. In addition, the PubChem servers do not allow very large query URL's. This limits the number of compound ID's that can be directly pulled of the PubChem servers to about 1000
A data.frame
with 9 columns:
CID |
The compound ID |
IUPACName |
The IUPAC name of the compound |
CanonicalSmiles |
The canonical SMILES for the compound |
MolecularWeight |
Molecular weight |
TotalFormalCharge |
The formal charge |
MolecularFormula |
The molecular formula |
TPSA |
Topological polar surface area |
HeavyAtomCount |
Heavy atom count |
FormalCharge |
Total formal charge |
HydrogenBondDonor |
Hydrogen bond donor count |
HydrogenBondAcceptor |
Hydrogen bond acceptor count |
Rajarshi Guha rajarshi.guha@gmail.com
get.assay
,
get.sid
,
get.sid.list
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