xyz2mol vs cclib

xyz2mol

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

computational-chemistry

Source Code

Suggest alternative

Edit details

cclib

Parsers and algorithms for computational chemistry logfiles (by cclib)

Python computational-chemistry quantum-chemistry HacktoberFest

Source Code

cclib.github.io

Suggest alternative

Edit details

InfluxDB - Power Real-Time Data Analytics at Scale

Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

www.influxdata.com

featured

SaaSHub - Software Alternatives and Reviews

SaaSHub helps you find the best software and product alternatives

www.saashub.com

featured

xyz2mol		cclib
	Project
1	Mentions	3
239	Stars	316
4.6%	Growth	3.2%
1.5	Activity	9.7
2 months ago	Latest Commit	about 1 hour ago
Python	Language	Python
MIT License	License	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.

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.

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.

Easy way to get Cartesian coordinates from Gaussian output files?
1 project | /r/comp_chem | 10 May 2023

Try this python library https://cclib.github.io
Parse Comp Chem Log Files in a Centralized Way
2 projects | /r/comp_chem | 9 Feb 2023

Have you seen cclib? Could be inspiration for what hasn’t been done yet.
Is there a program like GoodVibes but for Orca?
2 projects | /r/comp_chem | 11 Dec 2022

What you're looking for is cclib: https://github.com/cclib/cclib

What are some alternatives?

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

CalcUS - Quantum Chemistry Web Platform

pyar - Python program for aggregation and reaction

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

molextract - Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

ccinput - Computational Chemistry Input Generator

pennylane - PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.

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

VASP-MXenes - Python scripts used for my master's thesis "Tuning MXenes towards their Use in Photocatalytic Water Splitting."

octadist - A tool for calculating distortion parameters in coordination complexes.