You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:
[ ] You have sticked to Python. Please talk to us before adding other programming languages to HADDOCK3
[ ] Your PR is about CNS
[ ] Your code is well documented: proper docstrings and explanatory comments for those tricky parts
[ ] You structured the code into small functions as much as possible. You can use classes if there is a (state) purpose
[ ] Your code follows our coding style
[ ] You wrote tests for the new code
[ ] tox tests pass. Run tox command inside the repository folder
[ ] -test.cfg examples execute without errors. Inside examples/ run python run_tests.py -b
[ ] PR does not add any dependencies, unless permission granted by the HADDOCK team
[ ] PR does not break licensing
[ ] Your PR is about writing documentation for already existing code :fire:
[ ] Your PR is about writing tests for already existing code :godmode:
Closes #920 by retrieving the chains in ilrmsdmatrix and stopping the execution if no contacts have been retrieved.
this changes also the caprieval module, in which now the function check_chains is externalised in the libalign library. Additionally, this closes #973 by setting ligand_chains to an empty list by default.
You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:
toxtests pass. Runtoxcommand inside the repository folder-test.cfgexamples execute without errors. Insideexamples/runpython run_tests.py -bCloses #920 by retrieving the chains in ilrmsdmatrix and stopping the execution if no contacts have been retrieved.
this changes also the caprieval module, in which now the function
check_chainsis externalised in the libalign library. Additionally, this closes #973 by settingligand_chainsto an empty list by default.