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write PDB conect records for S-S bridges and HETATM #1240

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merged 3 commits into from May 30, 2022

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Valdes-Tresanco-MS
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Sorry, I had to delete the repository and it automatically closed the PR. I include previous code for testing

Here is a well-resolved structure with disulfide bonds. It also has a phosphate ion that serves for heteroatoms
Test code.
Save conect records by default:

import parmed

s = parmed.load_file('3m7q_test.pdb')
s.save('3m7q_parmed.pdb', format='pdb', renumber=False, overwrite=True)

Don't save conect records:

import parmed

s = parmed.load_file('3m7q_test.pdb')
s.save('3m7q_parmed.pdb', format='pdb', renumber=False, overwrite=True, conect=False)

This file contains 3m7q.pdb (Original PDB), 3m7q_test.pdb (PDB without CONECT records) and 3m7q_parmed.pdb (Saved pdb with CONECT records using this PR)
parmed_conect_test.zip

I look forward to your comments
Mario S.

@swails
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swails commented Apr 11, 2022

Sorry it took me so long to get to this. It looks great! Can you add a test case and then I'll get it merged.

@Valdes-Tresanco-MS
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I am not sure if this test is enough. This test fails with PDBs that have the CONECT record for coordination bonds. We can implement it later if necessary

@swails swails merged commit 1742bae into ParmEd:v3.4 May 30, 2022
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2 participants