Paton Lab | Colorado State University (@patonlab)
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patonlab

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  • Stars
    star
    296
  • Global Org. Rank 32,478 (Top 11 %)
  • Registered about 3 years ago
  • Most used languages
    Python
         72.7 %
    Jupyter Notebook
         9.1 %
    JavaScript
         9.1 %
    Roff     9.1 %
  • Location ๐Ÿ‡บ๐Ÿ‡ธ United States
  • Country Total Rank 21,559
  • Country Ranking
    Roff     268
    Python
         4,277

Top repositories

1

GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Python
126
star
2

CASCADE

CAlculation of NMR Chemical Shifts using Deep LEarning
JavaScript
55
star
3

DBSTEP

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Python
48
star
4

pyQRC

Quick Reaction Coordinate using Python
Python
35
star
5

Kinisot

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
Python
19
star
6

FullMonte

Automated Monte Carlo Conformational Searching with Python
Python
16
star
7

pyDFTD3

Python version of Grimme's D3-dispersion correction for Gaussian input/output
Python
15
star
8

paton_group_workflows

Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton Lab
Python
9
star
9

BDE-db2

GNN models and Datasets for Halogen BDEs
Jupyter Notebook
7
star
10

RSS

Radical Stability Score
Python
6
star
11

molcomplex

Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
Roff
4
star
12

SI-Hammett-Computational-Data

Supporting Information for "Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters"
1
star