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protocaller / ProtoCaller

Full automation of relative protein-ligand binding free energy calculations in GROMACS
http://protocaller.readthedocs.io
GNU General Public License v3.0
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Molecule ID not found #34

Closed kexul closed 3 years ago

kexul commented 3 years ago

Hi, I used the following code: 

protein = Protein('4NA9', ligand_ref='301')

which raised an error:

ValueError: Molecule ID not found: 301

I've confirmed that molecule 301 is in the pdb file.

msuruzhon commented 3 years ago

Hi, since your protein has two chains, the residue ID is potentially ambiguous, so you need to add the chain name in front as well, so e.g.:

protein = Protein('4NA9', ligand_ref='H301')