radium-formula-parser
awesome-python-chemistry
| radium-formula-parser | awesome-python-chemistry | |
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| - | 2 | |
| - | 1,028 | |
| - | - | |
| - | 4.9 | |
| - | about 2 months ago | |
| BSD 3-clause "New" or "Revised" License | GNU General Public License v3.0 or later |
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radium-formula-parser
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Tracking mentions began in Dec 2020.
awesome-python-chemistry
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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.
What are some alternatives?
hall-symbols - Haskell Hall Symbols Library
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
seitz-symbol - Read and Display Seitz Symbol
lammps - Public development project of the LAMMPS MD software package
matrix-as-xyz - Haskell Jones-Faithful notation Library
xtb - Semiempirical Extended Tight-Binding Program Package
awesome-cheminformatics - A curated list of Cheminformatics libraries and software.
nwchem - NWChem: Open Source High-Performance Computational Chemistry
awesome-drug-pair-scoring - Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
pyvista - 3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK)
VisPy - Main repository for Vispy