Utilizing: Chemical Structure search against PDB
In LarsRichter82/larspack: Collection of functions which are used repetetively

Description Usage Arguments Value Functions Examples

Chemical Structure search against PDB

Get protein name from PDB id

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get_pdbFromMol(smiles, exactSearch = FALSE, tanimoto_treshold = 0.9)

get_PDB_proteinname(pdb_ids)

`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

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"