write PDB conect records for S-S bridges and HETATM#1240
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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. |
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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
approved these changes
May 30, 2022
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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:
Don't save conect records:
This file contains
3m7q.pdb(Original PDB),3m7q_test.pdb(PDB without CONECT records) and3m7q_parmed.pdb(Saved pdb with CONECT records using this PR)parmed_conect_test.zip
I look forward to your comments
Mario S.