- Mar 24, 2023
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Xavier Robin authored
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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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- Aug 03, 2022
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Studer Gabriel authored
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- Jul 09, 2020
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B13nch3n authored
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- Jul 26, 2017
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Gerardo Tauriello authored
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- Jul 25, 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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- Oct 13, 2012
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Marco Biasini authored
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Marco Biasini authored
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- Jun 15, 2012
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Marco Biasini authored
fixes BZDNG-375
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- Apr 03, 2011
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Marco Biasini authored
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Marco Biasini authored
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- Mar 29, 2011
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Marco Biasini authored
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Marco Biasini authored
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- Dec 30, 2010
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Marco Biasini authored
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- Jul 01, 2010
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marco authored
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2492 5a81b35b-ba03-0410-adc8-b2c5c5119f08
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- Jun 09, 2010
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andreas authored
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/branches/new_shell@2368 5a81b35b-ba03-0410-adc8-b2c5c5119f08
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- Jun 08, 2010
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marco authored
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2359 5a81b35b-ba03-0410-adc8-b2c5c5119f08
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- Apr 05, 2010
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marco authored
this serves as the playground to test the sphinx documentation generator. Run make doc to generate html documentation. Of course, requires sphinx. git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@1921 5a81b35b-ba03-0410-adc8-b2c5c5119f08
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