CalcUS vs xyz2mol

CalcUS

Quantum Chemistry Web Platform (by cyllab)

Source Code

calcus.readthedocs.io

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xyz2mol

Converts an xyz file to an RDKit mol object (by jensengroup)

computational-chemistry

Source Code

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CalcUS		xyz2mol
	Project
1	Mentions	1
65	Stars	237
-	Growth	3.8%
8.6	Activity	1.5
7 days ago	Latest Commit	about 2 months ago
JavaScript	Language	Python
GNU General Public License v3.0 only	License	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.

CalcUS

Posts with mentions or reviews of CalcUS. We have used some of these posts to build our list of alternatives and similar projects.

Looking for feedback on my Open-source Cloud-based Quantum Chemistry Platform
1 project | /r/comp_chem | 30 Jan 2023

I have been building an open-source quantum chemistry web platform in the last two years (https://github.com/cyllab/CalcUS). I use it extensively for my own research, but few other people seem to have tried it so far.

xyz2mol

Posts with mentions or reviews of xyz2mol. We have used some of these posts to build our list of alternatives and similar projects.

CIF to 2D diagram
1 project | /r/crystallography | 16 Feb 2023

There are cases where bond order has to be corrected. Beside a manual correction, an alternative route is to shred all information by passing to .xyz submitted to xyz2mol by Jensen et al. (a video with Jensen presenting the tool at a RDKit meeting in 2020). This safety net works especially well in absence of organometallic structures.

What are some alternatives?

When comparing CalcUS and xyz2mol you can also consider the following projects:

auto-py-to-exe - Converts .py to .exe using a simple graphical interface

cclib - Parsers and algorithms for computational chemistry logfiles

hidden-disc-docs - Notes and hacks relating to Discord and its API.

ScaffoldGraph - ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

ElectronVisualized - Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.

ccinput - Computational Chemistry Input Generator

clicknium-docs - A next-generation GUI automation framework for Web and Desktop Application Testing and Automation.

pyar - Python program for aggregation and reaction

aidungeon-browser-translator - real-time translation to many languages for aidungeon.io.

OpenChem - OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research