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openstructure
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5e2626ed43ae66fbb63b4daafb50b70a9117acaa
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cmake_boost_refactor
data_viewer
develop
protected
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mmtf
no_boost_filesystem
non-orthogonal-maps
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GDT: improve optimization and handle edge cases with low number of positions
tests: skip tests if compound lib is not available
QS-score: improve handling of edge cases without mapped interface residues
Add --by-model-ligand-output argument
Document and log about unread models in mmCIF reader
Add comment for developers on how to restore tracebacks
feat: Add CSV output
fix: silence tracebacks by default again
doc: remove duplicate method description
doc: describe heuristic
doc update
Expose SetChemType + doc
doc: add EditMode and example code
doc: remove statement about 'with'
fix: info level logging displays the correct data
Improve logging of compare-ligand-structures
fix: pass --full-bs-search to the scorer
doc: show how to create a buffered XCS editor
speedup: use mol.BUFFERED_EDIT lig scoring preprocessing
update Dockerfile
Merge branch 'master' into develop
Merge branch 'release-2.8.0'
2.8.0
2.8.0
fix CI: change base image from CentOS7 to Ubuntu 22.04
Update .gitlab-ci.yml file
ubuntu_ci
ubuntu_ci
Update .gitlab-ci.yml file
Update .gitlab-ci.yml file
Update .gitlab-ci.yml file
bugfix: avoid setting n_ter/c_ter generic properties in TopologyCreator
Update .gitlab-ci.yml file
Update .gitlab-ci.yml file
Update .gitlab-ci.yml file
Update .gitlab-ci.yml file
Update .gitlab-ci.yml file
try random things
Update version to 2.8.0
try to add the key manually
try random things
try random things
try random things
Register ligand_scoring.py in CMake
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