awesome-python-chemistry
A curated list of Python packages related to chemistry (by lmmentel)
pyvista
3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK) (by pyvista)
| awesome-python-chemistry | pyvista | |
|---|---|---|
| 2 | 1 | |
| 1,028 | 2,376 | |
| - | 2.6% | |
| 4.9 | 9.8 | |
| about 2 months ago | 5 days ago | |
| Python | ||
| GNU General Public License v3.0 or later | MIT License |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
awesome-python-chemistry
Posts with mentions or reviews of awesome-python-chemistry.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2022-11-06.
-
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.
-
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.
pyvista
Posts with mentions or reviews of pyvista.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2022-11-06.
-
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.
What are some alternatives?
When comparing awesome-python-chemistry and pyvista you can also consider the following projects:
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
PyQtGraph - Fast data visualization and GUI tools for scientific / engineering applications
lammps - Public development project of the LAMMPS MD software package
VisPy - Main repository for Vispy
xtb - Semiempirical Extended Tight-Binding Program 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.
nwchem - NWChem: Open Source High-Performance Computational Chemistry
pymol-open-source - Open-source foundation of the user-sponsored PyMOL molecular visualization system.