findMissingAtoms raises AttributeError if findMissingResidues has not been called first

openmm / pdbfixer

PDBFixer fixes problems in PDB files

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findMissingAtoms raises AttributeError if findMissingResidues has not been called first #279

Open nielskm opened 9 months ago

nielskm commented 9 months ago

The following code raises AttributeError: 'PDBFixer' object has no attribute 'missingResidues':

from pdbfixer import PDBFixer
fixer = PDBFixer("6dyo.pdb")
fixer.findMissingAtoms()

Using the PDB from https://www.rcsb.org/structure/6DYO

peastman commented 9 months ago

See the instructions in the manual. Methods must be called in exactly the order shown. Before you can call findMissingAtoms(), you first have to either call findMissingResidues() or else set the missingResidues field yourself.