awesome-python-chemistry
A curated list of Python packages related to chemistry (by lmmentel)
pymol-open-source
Open-source foundation of the user-sponsored PyMOL molecular visualization system. (by schrodinger)
awesome-python-chemistry | pymol-open-source | |
---|---|---|
2 | 5 | |
1,028 | 1,037 | |
- | 3.0% | |
4.9 | 7.8 | |
about 2 months ago | 6 days ago | |
C | ||
GNU General Public License v3.0 or later | GNU General Public License v3.0 or later |
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.
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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.
pymol-open-source
Posts with mentions or reviews of pymol-open-source.
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
Maybe I’m misunderstanding your request, but why not just use pymol? You can make sessions entirely programmatically with python which you can then open in the GUI.
- Does anyone know this 3D style for molecules?
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Why would a business decide to make software open source ?
Indeed. What I had in mind was this one or this one or this one and to a certain extent even Blender.
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Best software for making structure models figures for scientific articles?
Pymol remains open-source and you can download and install it yourself (https://github.com/schrodinger/pymol-open-source). If you prefer not to, you can install open-source builds using homebrew on MacOS, apt-like managers on Linux, or following these instructions on Windows.
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PyMOL
no, there is a separate version called pymol open source (see https://pymolwiki.org/index.php/Windows_Install and https://github.com/schrodinger/pymol-open-source) that you can also install via anconda (or on linux via for example sudo apt-get install pymol) .
What are some alternatives?
When comparing awesome-python-chemistry and pymol-open-source you can also consider the following projects:
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
pyvista - 3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK)
lammps - Public development project of the LAMMPS MD software package
VisPy - Main repository for Vispy
xtb - Semiempirical Extended Tight-Binding Program Package
nwchem - NWChem: Open Source High-Performance Computational Chemistry
radium-formula-parser
awesome-python-chemistry vs Q6
pymol-open-source vs pyvista
awesome-python-chemistry vs lammps
pymol-open-source vs VisPy
awesome-python-chemistry vs xtb
awesome-python-chemistry vs nwchem
awesome-python-chemistry vs pyvista
awesome-python-chemistry vs VisPy
awesome-python-chemistry vs radium-formula-parser