describe_chemical {rPDBapi} | R Documentation |
Describe Chemical Compound from RCSB PDB
Description
Retrieves detailed information about a chemical compound from the RCSB Protein Data Bank (PDB) based on its chemical ID.
Usage
describe_chemical(chem_id, url_root = URL_ROOT)
Arguments
chem_id |
A string representing the 3-character chemical ID. This ID is typically an alphanumeric string used to uniquely identify ligands, cofactors, or other small molecules within macromolecular structures. The string must not exceed 3 characters. |
url_root |
A string representing the URL for retrieving information about chemical compounds. By default, this is set to the global constant |
Value
A list containing detailed information about the chemical compound. This list includes various fields such as:
- rcsb_chem_comp_descriptor
A sublist containing chemical descriptors like SMILES, InChI strings, molecular weight, and other chemical properties.
- rcsb_chem_comp_info
Information regarding the compound’s classification, formula, and additional relevant data.
- other
Other fields may also be included, depending on the specific compound and the data available from the RCSB PDB.
Examples
## Not run:
# Retrieve chemical information for N-Acetyl-D-Glucosamine (NAG)
chem_desc <- describe_chemical('NAG')
chem_desc
# Access the SMILES string of the compound
smiles_string <- chem_desc$rcsb_chem_comp_descriptor$smiles
smiles_string
## End(Not run)