Software for drawing energy level diagrams of chemical reactions.
-
Updated
Jan 13, 2022 - Python
Software for drawing energy level diagrams of chemical reactions.
based on a structure provided as .xyz file, attempt the generation of a .sdf block
A graphical user interface (GUI) and web application to facilitate the usage of ENS-Score.
Analysis code for Soleil ARPES Data
UniProt Demo highlights some of the features of the UniProt API and dsome useful analyses with the available data.
Scripts for parsing and formatting output files from different computational chemistry packages
A simple tool for using artificial intelligence in chemistry
The templete for the web interactive ESF maps
PaDEL-robust: A robust version of Python wrapper for PaDEL-Descriptor software
2D to 3D constructor using BKChem drawing engine
A SEAMM plug-in for building supercells of periodic systems.
A SEAMM plug-in for setting the periodic (unit) cell.
Find rings of a given size in graphene flakes based on graph theory to calculate tunnelling potential energy barriers.
Example of quantum chemical registration using RDKit and cclib
::Efficient toolkit for processing and analyzing CHILL+ data from OVITO visualization software::
Command line interface for running simulations for small molecules with hoomd-blue.
Add a description, image, and links to the computational-chemistry topic page so that developers can more easily learn about it.
To associate your repository with the computational-chemistry topic, visit your repo's landing page and select "manage topics."