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WIP (no active development) - New talktorial: T030: Compound data acquisition from GtoPDB #257

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T030: Add talktorial draft
dominiquesydow Aug 1, 2022
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CI: Temporarily restrict CI to T030
dominiquesydow Aug 1, 2022
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CI: Fix typo
dominiquesydow Aug 4, 2022
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11 changes: 6 additions & 5 deletions .github/workflows/ci.yml
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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 $PYTEST_ARGS teachopencadd/talktorials/T030_query_gtopdb/talktorial.ipynb
#if [ "$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

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name: Black
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55 changes: 55 additions & 0 deletions teachopencadd/talktorials/T030_query_gtopdb/README.md
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# T030 · Compound data acquisition (GtoPDB)

**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)
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