- Jul 24, 2024
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Xavier Robin authored
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- Jul 23, 2024
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Xavier Robin authored
Reading the BIRD data from prd-all.cif.gz which doesn't contain any compound would result in a compound lib filled with dummy compounds and atoms, containing no useful data. This commit skips compounds with no _chem_comp.id (key data item) and non-loop atoms without an _chem_comp_atom.atom_id, with a warning. The result of reading prd-all.cif.gz is now an empty compound lib.
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- Jan 05, 2024
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Xavier Robin authored
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Xavier Robin authored
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- Jul 24, 2023
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Xavier Robin authored
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Xavier Robin authored
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- Feb 13, 2020
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Bienchen authored
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- Feb 26, 2016
- Mar 02, 2015
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Studer Gabriel authored
wrong branch, big sorry This reverts commit e77d08a6.
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Studer Gabriel authored
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- Feb 12, 2015
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Studer Gabriel authored
This reverts commit bf46ad1a. Conflicts: modules/conop/src/compound.hh modules/conop/src/compound_lib.cc
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- Sep 17, 2014
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BIOPZ-Johner Niklaus authored
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- Oct 25, 2011
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Tobias Schmidt authored
-> you must recreate your compounds.chemlib database to activate this feature using the chemdict_tool
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- Mar 15, 2011
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Marco Biasini authored
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- Feb 21, 2011
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Marco Biasini authored
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Marco Biasini authored
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Marco Biasini authored
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- Sep 22, 2010
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andreas authored
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2726 5a81b35b-ba03-0410-adc8-b2c5c5119f08
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- Sep 21, 2010
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marco authored
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2724 5a81b35b-ba03-0410-adc8-b2c5c5119f08
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marco authored
Attention: The internal format of the compound library has changed. You need to recreate the library! git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2717 5a81b35b-ba03-0410-adc8-b2c5c5119f08
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marco authored
as soon as an atom is unknown, we switch back to a distance-based connect mechanism for the full residue. This avoids problems with residues coming from CHARMM/GROMACS and other force fields that do not follow the naming convention of the PDB. To really become useful, some additional changes to the compound library are required that will be implemented in a next commit git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2714 5a81b35b-ba03-0410-adc8-b2c5c5119f08
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