BioSimSpace.IO.readPDB

BioSimSpace.IO.readPDB(id, property_map={})

Read a molecular system from a Protein Data Bank (PDBP) ID in the RSCB PDB website.

Parameters
  • id (str) – The PDB ID string.

  • property_map (dict) – A dictionary that maps system “properties” to their user defined values. This allows the user to refer to properties with their own naming scheme, e.g. { “charge” : “my-charge” }

Returns

system – A molecular system.

Return type

System

Examples

Create a molecular system from the deoxy human haemoglobin Protein Data Bank (PDB) record.

>>> import BioSimSpace as BSS
>>> system = BSS.readPDB("1a3n")