DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
-
Updated
Nov 5, 2024 - Python
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Stand-alone thermochemistry in python for ORCA and Gaussian.
Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
Computational chemistry logfiles used as regression tests by cclib
Framework to build chemistry logfile data repository and access it through web
Scripts for parsing and formatting output files from different computational chemistry packages
Add a description, image, and links to the cclib topic page so that developers can more easily learn about it.
To associate your repository with the cclib topic, visit your repo's landing page and select "manage topics."