diff --git a/docker/qmean_qmeandisco_example/README.md b/docker/qmean_qmeandisco_example/README.md index e7fc2f25b9a5940eb8b18a2126592822ba41a3da..c819202886a81e17868efdc924e1965d69e36834 100644 --- a/docker/qmean_qmeandisco_example/README.md +++ b/docker/qmean_qmeandisco_example/README.md @@ -22,11 +22,12 @@ sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/u Normally, the container creates a temporary directory to store intermediate results. If you want to investigate them, or access the sequence profiles, -you can provide a working dir as argument. A directory gets created in the -working dir for each unique SEQRES named after the md5 hash of the SEQRES: +you can provide a working dir as argument (must be absolute path). +A directory gets created in the working dir for each unique SEQRES named after +the md5 hash of the SEQRES: ```terminal -sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --method QMEAN --seqres targets.fasta --profiles query_hhblits_one.a3m query_hhblits_two.a3m --workdir my_workdir +sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --method QMEAN --seqres targets.fasta --profiles query_hhblits_one.a3m query_hhblits_two.a3m --workdir $(pwd)/my_workdir ``` So far we only computed the QMEAN scoring function. QMEANDisCo includes diff --git a/docker/qmeanbrane_example/README.md b/docker/qmeanbrane_example/README.md index 7b263dff7640abda36523eac3404008ae6a13684..520b7cf28bb74a692595ae5377eb2ef10cd4cfde 100644 --- a/docker/qmeanbrane_example/README.md +++ b/docker/qmeanbrane_example/README.md @@ -26,10 +26,11 @@ sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/u Normally, the container creates a temporary directory to store intermediate results. If you want to investigate them, or access the sequence profiles, -you can provide a working dir as argument. A directory gets created in the -working dir for each unique SEQRES named after the md5 hash of the SEQRES: +you can provide a working dir as argument (must be absolute path). +A directory gets created in the working dir for each unique SEQRES named +after the md5 hash of the SEQRES: ```terminal -sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py original_hhblits_alignment.pdb shift_in_front_helix_four.pdb shift_into_middle.pdb shift_towards_cter.pdb --method QMEANBrane --seqres targets.fasta --profiles query_hhblits.a3m --workdir my_workdir +sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py original_hhblits_alignment.pdb shift_in_front_helix_four.pdb shift_into_middle.pdb shift_towards_cter.pdb --method QMEANBrane --seqres targets.fasta --profiles query_hhblits.a3m --workdir $(pwd)/my_workdir ``` diff --git a/docker/run_qmean.py b/docker/run_qmean.py index a54c6b0dbc18e264030b3043d55b73608f855a40..b2bdaf49056dbb1c29b940600625597b70049d81 100755 --- a/docker/run_qmean.py +++ b/docker/run_qmean.py @@ -875,7 +875,7 @@ def _parse_args(): dest="workdir", default=None, help="Location for intermediate output, normally temporary. If given, " - + "output remains for debug purposes", + + "output remains for debug purposes. Path must be absolute.", ) parser.add_argument( "--datefilter", dest="datefilter", default=None, help="Debug purposes"