- Mar 24, 2023
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Studer Gabriel authored
Simon found issues when reading and writing CONECT statements in PDB io and provided code to fix it. yay Reading: OpenStructure did not read CONECT statements at all. By default, it still doesnt. Many PDB files out there don't provide these statements and we really don't want to rely on them. We rather want to assign connectivity based on the chemical component dictionary from the PDB. However, a valid use case are novel compounds that are not in the component dictionary. Reading connect statements can now be enabled in the pdb reader through the IOProfile. This may give issues in processing after reading. OpenStructure implements processors that are responsible for connectivity. Now that we build some of the connectivity already at the reading stage, this might cause trouble. To remedy most of the nightmares that can come out of that, the processors can now optionally skip connectivities between Hetatoms. Writing: That was a plain bug when writing CONECT statements for bond orders > 1.
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- Feb 13, 2020
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Bienchen authored
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- Jul 26, 2017
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Gerardo Tauriello authored
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- Jul 21, 2017
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Gerardo Tauriello authored
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- Feb 11, 2013
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Marco Biasini authored
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- Sep 23, 2012
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Marco Biasini authored
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- Aug 15, 2012
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Marco Biasini authored
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Marco Biasini authored
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Marco Biasini authored
Unit tests are working, except the ones relying on the HeuristicProcessor, which is currently only a stub.
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- Aug 14, 2012
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Marco Biasini authored
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