Initial Commit of example scripts for the CSD Python API Paper#55
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Alex-AMC
commented
May 8, 2024
Alex-AMC
commented
- Examples all have ReadMe(s) that could be updated to be more enticing, but they all contain the dependencies and a basic run instruction.
- Some scripts are to be run from mercury, some from the command line.
Alex-AMC
requested review from
jasonccole,
maloney-ccdc,
siong-chin and
stewartadcock
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flake8
api_paper_2024/example_4/mercury_metal_voronoi.py|26 col 41| unexpected spaces around keyword / parameter equals
api_paper_2024/example_4/mercury_metal_voronoi.py|26 col 43| unexpected spaces around keyword / parameter equals
api_paper_2024/example_5/particle_shape.py|29 col 1| module level import not at top of file
api_paper_2024/example_5/visualiser.py|20 col 5| 'plotly.subplots.make_subplots' imported but unused
api_paper_2024/example_1/isovflavone_search.py|112 col 5| too many blank lines (2)
api_paper_2024/example_1/isovflavone_search.py|114 col 29| missing whitespace after ','
api_paper_2024/example_1/isovflavone_search.py|114 col 57| missing whitespace after ','
api_paper_2024/example_2/about_entry.py|21 col 1| module level import not at top of file
api_paper_2024/example_2/about_entry.py|22 col 1| module level import not at top of file
api_paper_2024/example_2/about_entry.py|24 col 1| module level import not at top of file
api_paper_2024/example_2/about_entry.py|25 col 1| module level import not at top of file
api_paper_2024/example_2/about_entry.py|26 col 1| module level import not at top of file
api_paper_2024/example_2/about_entry.py|27 col 1| module level import not at top of file
api_paper_2024/example_2/about_entry.py|28 col 1| module level import not at top of file
api_paper_2024/example_2/language_processing.py|33 col 1| module level import not at top of file
api_paper_2024/example_2/language_processing.py|35 col 1| module level import not at top of file
api_paper_2024/example_2/language_processing.py|36 col 1| module level import not at top of file
api_paper_2024/example_2/language_processing.py|37 col 1| module level import not at top of file
api_paper_2024/example_2/language_processing.py|39 col 1| module level import not at top of file
api_paper_2024/example_2/language_processing.py|86 col 17| undefined name 'writer'
api_paper_2024/example_2/language_processing.py|86 col 34| inline comment should start with '# '
api_paper_2024/example_2/opencitations.py|177 col 13| continuation line under-indented for visual indent
api_paper_2024/example_2/opencitations.py|178 col 13| continuation line under-indented for visual indent
api_paper_2024/example_2/opencitations.py|179 col 13| continuation line under-indented for visual indent
api_paper_2024/example_2/url_requesting.py|58 col 9| local variable 'exc' is assigned to but never used
api_paper_2024/example_3/similarity_docking.py|18 col 1| blank line contains whitespace
api_paper_2024/example_3/similarity_docking.py|40 col 9| 'chembl_webresource_client.new_client.new_client' imported but unused
api_paper_2024/example_3/similarity_docking.py|41 col 9| 'chembl_webresource_client.http_errors.HttpApplicationError' imported but unused
api_paper_2024/example_3/similarity_docking.py|42 col 9| 'requests.exceptions.ConnectionError' imported but unused
api_paper_2024/example_3/similarity_docking.py|78 col 56| f-string is missing placeholders
api_paper_2024/example_3/similarity_docking.py|295 col 20| undefined name 'new_client'
api_paper_2024/example_3/similarity_docking.py|298 col 17| undefined name 'HttpApplicationError'
api_paper_2024/example_3/similarity_docking.py|316 col 22| undefined name 'new_client'
api_paper_2024/example_3/similarity_docking.py|348 col 25| undefined name 'HttpApplicationError'
api_paper_2024/example_4/mercury_metal_voronoi.py|26 col 41| unexpected spaces around keyword / parameter equals
api_paper_2024/example_4/mercury_metal_voronoi.py|26 col 43| unexpected spaces around keyword / parameter equals
api_paper_2024/example_5/particle_shape.py|29 col 1| module level import not at top of file
api_paper_2024/example_5/visualiser.py|20 col 5| 'plotly.subplots.make_subplots' imported but unused
Alex-AMC
changed the title
| except ModuleNotFoundError: | ||
| warnings.warn("Plotly could not be found, please install plotly using `conda install plotly`") | ||
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| from visualiser import PlotlyParticle, PlotlyZingg |
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🚫 [flake8] <402> reported by reviewdog 🐶
module level import not at top of file
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| try: | ||
| from plotly import graph_objects as go | ||
| from plotly.subplots import make_subplots |
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[flake8] <401> reported by reviewdog 🐶
'plotly.subplots.make_subplots' imported but unused
| except ModuleNotFoundError: | ||
| warnings.warn("Plotly could not be found, please install plotly using `conda install plotly`") | ||
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| from visualiser import PlotlyParticle, PlotlyZingg |
There was a problem hiding this comment.
🚫 [flake8] <402> reported by reviewdog 🐶
module level import not at top of file
|
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||
| try: | ||
| from plotly import graph_objects as go | ||
| from plotly.subplots import make_subplots |
There was a problem hiding this comment.
[flake8] <401> reported by reviewdog 🐶
'plotly.subplots.make_subplots' imported but unused
jasonccole
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jasonccole
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I think its fine to get this in - we can fix all the reviewdogness or tell it off in subsequent PRs
Co-authored-by: github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com>
Co-authored-by: github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com>
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