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mb.Compound.save() feature returns a PDB file without bonds #1190

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Pablo-Pomares opened this issue Jun 8, 2024 · 1 comment
Open

mb.Compound.save() feature returns a PDB file without bonds #1190

Pablo-Pomares opened this issue Jun 8, 2024 · 1 comment

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@Pablo-Pomares
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Bug summary

When trying to save to a PDB file, it returns a file without bonds.

Code to reproduce the behavior

Please include a code snippet that can be used to reproduce this bug.

import mbuild as mb
from mbuild.lib.recipes import Alkane
hex = Alkane(6)

hex.save("hexane.pdb", overwrite=True)

The previous command yields (converted to txt for attachment):

hexane.txt

But the following is expected (converted to txt for attachment):

hexane1.txt

Software versions

  • Which version of mBuild are you using? 0.17.0
  • Which version of Python (python --version)? 3.11.0
  • Which operating system? Pop!_OS 22.04 LTS
@jpotoff
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jpotoff commented Jun 9, 2024

Normally, we are using the PDB file in connection with the PSF file, which contains all of the connectivity information. To put connectivity information in a PDB file is, therefore, redundant.

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