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awesome-python-chemistry reviews and mentions
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and similar projects. The last one was on 2022-11-06.
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Seeking library recommendation for 3D visualization of crystal structure
Also I'd take a look through https://github.com/lmmentel/awesome-python-chemistry because I have a hard time believing this isn't a "solved problem" where you just need to find the right existing library.
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HELP ME FIND MOLECULAR OUTLIERS USING PYTHON (pandas)
This list of packages is probably a good place to start. It's a little unclear what your dataset looks like but at a guess you're going to need to parse molecular formulas and perhaps structures (you'll need to convert those into some machine-readable format like InChI). Sounds like you also need to consider molecular weight so you'll need a mass calculator if you don't have those values; you could build your own or leverage one of many available.
Stats
Basic awesome-python-chemistry repo stats
2
1,026
4.9
about 1 month ago
lmmentel/awesome-python-chemistry is an open source project licensed under GNU General Public License v3.0 or later which is an OSI approved license.
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