molextract
Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way (by sdonglab)
cclib
Parsers and algorithms for computational chemistry logfiles (by cclib)
| molextract | cclib | |
|---|---|---|
| 1 | 3 | |
| 7 | 314 | |
| - | 2.9% | |
| 2.5 | 9.7 | |
| 11 months ago | 11 days ago | |
| Python | Python | |
| GNU General Public License v3.0 only | BSD 3-clause "New" or "Revised" 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.
molextract
Posts with mentions or reviews of molextract.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2023-02-09.
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Parse Comp Chem Log Files in a Centralized Way
So, I decided to try to build a framework to easily extract information from log files in Python https://github.com/sdonglab/molextract
cclib
Posts with mentions or reviews of cclib.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2023-02-09.
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Easy way to get Cartesian coordinates from Gaussian output files?
Try this python library https://cclib.github.io
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Parse Comp Chem Log Files in a Centralized Way
Have you seen cclib? Could be inspiration for what hasn’t been done yet.
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Is there a program like GoodVibes but for Orca?
What you're looking for is cclib: https://github.com/cclib/cclib
What are some alternatives?
When comparing molextract and cclib you can also consider the following projects:
pyparsing - Python library for creating PEG parsers
xyz2mol - Converts an xyz file to an RDKit mol object
Lark - Lark is a parsing toolkit for Python, built with a focus on ergonomics, performance and modularity.
pyar - Python program for aggregation and reaction
pennylane - PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.