Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

WIP (no active development) - New talktorial: T029: GPCR data acquisition from GPCRdb #256

Open
wants to merge 9 commits into
base: master
Choose a base branch
from
Open
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
11 changes: 6 additions & 5 deletions .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -76,11 +76,12 @@ jobs:
shell: bash -l {0}
run: |
PYTEST_ARGS="--nbval-lax --current-env --dist loadscope --numprocesses 2"
if [ "$RUNNER_OS" != "Windows" ]; then
pytest $PYTEST_ARGS teachopencadd/talktorials/T*/talktorial.ipynb
else
pytest $PYTEST_ARGS teachopencadd/talktorials/ --ignore=teachopencadd/talktorials/T008_md_simulation/talktorial.ipynb --ignore=teachopencadd/talktorials/T019_md_simulation/talktorial.ipynb
fi
pytest $PYTEST_ARGS teachopencadd/talktorials/T029_query_gpcrdb/talktorial.ipynb
#if [ "$RUNNER_OS" != "Windows" ]; then
# pytest $PYTEST_ARGS teachopencadd/talktorials/T*/talktorial.ipynb
#else
# pytest $PYTEST_ARGS teachopencadd/talktorials/ --ignore=teachopencadd/talktorials/T008_md_simulation/talktorial.ipynb --ignore=teachopencadd/talktorials/T019_md_simulation/talktorial.ipynb
#fi

format:
name: Black
Expand Down
55 changes: 55 additions & 0 deletions teachopencadd/talktorials/T029_query_gpcrdb/README.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,55 @@
# T029 · GPCR data acquisition (GPCRdb)

**Note:** This talktorial is a part of TeachOpenCADD, a platform that aims to teach domain-specific skills and to provide pipeline templates as starting points for research projects.

Authors:

- Dominique Sydow, 2022, [Volkamer lab, Charité](https://volkamerlab.org/)


## Aim of this talktorial

Add a short summary of this talktorial's content.


### Contents in *Theory*

_Add Table of Contents (TOC) for Theory section._

* ChEMBL database
* Compound activity measures


<div class="alert alert-block alert-info">

<b>Sync TOC with section titles</b>: These points should refer to the headlines of your <i>Theory</i> section.

</div>


### Contents in *Practical*

_Add Table of Contents (TOC) for Practical section._

* Connect to ChEMBL database
* Load and draw molecules


<div class="alert alert-block alert-info">

<b>Sync TOC with section titles</b>: These points should refer to the headlines of your <i>Practical</i> section.

</div>


### References

* Paper
* Tutorial links
* Other useful resources

*We suggest the following citation style:*
* Keyword describing resource: <i>Journal</i> (year), <b>volume</b>, pages (link to resource)

*Example:*
* ChEMBL web services: [<i>Nucleic Acids Res.</i> (2015), <b>43</b>, 612-620](https://academic.oup.com/nar/article/43/W1/W612/2467881)
Loading