Description Usage Arguments Value Functions Examples
Chemical Structure search against PDB
Get protein name from PDB id
1 2 3 | get_pdbFromMol(smiles, exactSearch = FALSE, tanimoto_treshold = 0.9)
get_PDB_proteinname(pdb_ids)
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smiles |
SMILES string of type character |
pdb |
character vector fo 4-letter PDB codes |
character vector of PDB codes
character vector of protein names
get_pdbFromMol
: PDB Web API to search PDB complexes with share similarity with input ligand
https://www.rcsb.org/pdb/software/rest.do#descEntity
get_PDB_proteinname
: PDB Web API to search protein names of PDB
https://www.rcsb.org/pdb/software/rest.do#descEntity
1 2 3 4 5 | get_pdb_id("CC(=O)OC1=CC=CC=C1C(=O)O", 0.9)
"1OXR" "1TGM" "2QQT" "3FCQ" "3GCL" "3IAZ" "4NSB"
get_pdb_proteinname("1TGM")
"Basic phospholipase A2 VRV-PL-VIIIa"
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