Goodman-lab/CONFPASS

Stars
5
Rank 2,861,937 (Top 57 %)
Language
Python
License
MIT License
Created over 2 years ago
Updated over 1 year ago

Goodman-lab/CONFPASS

Goodman-lab

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Conformer Prioritizations & Analysis for DFT reoptimisations

DP5

Python workflow for DP5 and DP4 analysis of organic molecules

TwoBondChem

Jupyter Notebook

IR.Cai

Script_im

Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3

Jupyter Notebook

InChiMarkush

A tool to deconstruct MarkInChi codes. It only understands a small subset of a draft of a MarkInChI syntax, and does not make use of the pseudo-element facility (Zz) of InChI v1.06