ScaffoldGraph
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees. (by UCLCheminformatics)
xyz2mol
Converts an xyz file to an RDKit mol object (by jensengroup)
| ScaffoldGraph | xyz2mol | |
|---|---|---|
| 1 | 1 | |
| 158 | 237 | |
| 4.4% | 3.4% | |
| 2.7 | 1.5 | |
| over 2 years ago | about 2 months ago | |
| Python | Python | |
| MIT 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.
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.
ScaffoldGraph
Posts with mentions or reviews of ScaffoldGraph.
We have used some of these posts to build our list of alternatives
and similar projects.
xyz2mol
Posts with mentions or reviews of xyz2mol.
We have used some of these posts to build our list of alternatives
and similar projects.
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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.
What are some alternatives?
When comparing ScaffoldGraph and xyz2mol you can also consider the following projects:
asciiMol - Curses based ASCII molecule viewer for terminals.
CalcUS - Quantum Chemistry Web Platform
octadist - A tool for calculating distortion parameters in coordination complexes.
cclib - Parsers and algorithms for computational chemistry logfiles
thermo - Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
ccinput - Computational Chemistry Input Generator
datamol - Molecular Processing Made Easy.
pyar - Python program for aggregation and reaction
Scopy - An integrated negative design python library for desirable HTS/VS database design
OpenChem - OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research