pyvista
awesome-python-chemistry
| pyvista | awesome-python-chemistry | |
|---|---|---|
| 1 | 2 | |
| 2,360 | 1,026 | |
| 1.9% | - | |
| 9.8 | 4.9 | |
| 3 days ago | about 1 month ago | |
| Python | ||
| MIT License | GNU General Public License v3.0 or later |
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pyvista
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Seeking library recommendation for 3D visualization of crystal structure
Two similar alternatives you could look at are PyVista which is based on the same framework as Mayavi and VisPy. Mayavi is strongly dependent on the whole Enthought suite which can be a disadvantage if you don’t really use its abilities.
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?
PyQtGraph - Fast data visualization and GUI tools for scientific / engineering applications
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
VisPy - Main repository for Vispy
lammps - Public development project of the LAMMPS MD software package
DicomToMesh - A command line tool to transform a DICOM volume into a 3d surface mesh (obj, stl or ply). Several mesh processing routines can be enabled, such as mesh reduction, smoothing or cleaning. Works on Linux, OSX and Windows.
xtb - Semiempirical Extended Tight-Binding Program Package
pymol-open-source - Open-source foundation of the user-sponsored PyMOL molecular visualization system.
nwchem - NWChem: Open Source High-Performance Computational Chemistry
LITOS - LITOS - an easy-to-use tool for optogenetic cell stimulation
ampscan - ampscan is an open-source Python package for analysis and visualisation of digitised surface scan data, specifically for applications within Prosthetics and Orthotics (P&O), with an aim to improve evidence-based clinical practice towards improved patient outcomes.
radium-formula-parser