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