Python client tools utils on inorganic chemistry & materials science data handling.
[!CAUTION] Under development, not recomended cloning the repo yet. In case of interest, star it and wait stable release
[!INFO] Tested on Linux (Fedora gnome) with Kitty terminal
2.1 Dependencies
5.1 Tests
python -m pip install numpy pandas pytz six distinctipy astropy
python -m pip install pyyaml yaml pandas parse_binary_file
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PubMed NCBI Databasedata analysis and visualization script.
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Elsevier Escopus Database analysis and visualization script.
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This modules consists on fetching the number of published articles presenting a specific keyword, in each database, in every month from a user defined year range.
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It allows to save the queryied results to a csv file for later analysis.
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The obtained results can be plotted as a bar plot, to demonstrate this specific subject interest evolution, over the time.
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Tensorflow automatic identification and measure of nanoparticles.
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Model still needs to be finished and optimized.
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Accepts data from .mzML and .ascii files
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Plots the data, filtering from number of most intense peaks the user prefers to plot
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Allows custom labeling specifc peaks, as well as automatic labeling the n highest peaks, with their corresponding m/z value
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Examples of molecular structures simulation and visualization.
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Initially only in an example notebook, using the ase package
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handle creation of docstring file tests dirs/files like "/tmp/materials_chempy/alt_stdout"
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handle Literal["repeat"] types from handlers
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Create fallback/check on matplotlib backend on to terminals other than kitty
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Implement ase notebook examples in the package client module.
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Finish tensorflow TEM image training
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Implement mass spectrometry fragmentations plotting
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Implement more complex data normalization and correction in spectrophotometry
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Implement a github building workflow to the project.
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Create a pypi releasing workflow
on repo root dir:
python -m pytest --doctest-modules \
src/materials_chempy/utils.py-
The documentation present in docs folder is not yet available on the internet, however it can be build locally.
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The docs folder contains a single html and a pdf version of the current early developement stages of the project.
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dracula.nvim theme, which served as foundation for this color scheme's structure.
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cherry-kde theme, from which the terminal color palette was inspired.
Please consider supporting and checking out the original developers and their projects - without their work, this theme wouldn’t have been possible.