xyz2mol
Converts an xyz file to an RDKit mol object (by jensengroup)
ccinput
Computational Chemistry Input Generator (by cyllab)
| xyz2mol | ccinput | |
|---|---|---|
| 1 | 1 | |
| 239 | 39 | |
| 4.6% | - | |
| 1.5 | 7.2 | |
| 2 months ago | 4 months ago | |
| Python | Python | |
| MIT 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.
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
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.
ccinput
Posts with mentions or reviews of ccinput.
We have used some of these posts to build our list of alternatives
and similar projects.
What are some alternatives?
When comparing xyz2mol and ccinput you can also consider the following projects:
CalcUS - Quantum Chemistry Web Platform
VASP-MXenes - Python scripts used for my master's thesis "Tuning MXenes towards their Use in Photocatalytic Water Splitting."
cclib - Parsers and algorithms for computational chemistry logfiles
ScaffoldGraph - ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
pyar - Python program for aggregation and reaction
OpenChem - OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
octadist - A tool for calculating distortion parameters in coordination complexes.