Goodman Lab (@Goodman-lab)
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Top repositories

1

DP5

Python workflow for DP5 and DP4 analysis of organic molecules
Python
174
star
2

CONFPASS

Conformer Prioritizations & Analysis for DFT reoptimisations
Python
5
star
3

TwoBondChem

Jupyter Notebook
2
star
4

IR.Cai

Python
1
star
5

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
1
star
6

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
Python
1
star