molecular-design-toolkit
molecular-design-toolkit copied to clipboard
Most output formats destroy non-standard bond information
mol = mdt.from_smiles('CCCC')
print mol.write('pdb')
Gives
HETATM 1 C0 UNL 1 0.928 -0.017 -0.007 0.00 0.00 C
[...]
HETATM 14 H9 UNL 1 0.809 2.183 1.709 0.00 0.00 H
END
But we expect a CONECT section ... at least for the HETATMs
Implemented moldesign._tests.test_topology_preserved_in_serialization, which for now only has SDF bonds working correctly ...