patonlab/molcomplex

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4
Rank 3,287,811 (Top 66 %)
Language Roff
License
MIT License
Created about 4 years ago
Updated about 1 month ago

patonlab/molcomplex

patonlab

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Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics

GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

CASCADE

CAlculation of NMR Chemical Shifts using Deep LEarning

DBSTEP

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

pyQRC

Quick Reaction Coordinate using Python

Kinisot

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

FullMonte

Automated Monte Carlo Conformational Searching with Python

pyDFTD3

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

paton_group_workflows

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

BDE-db2

GNN models and Datasets for Halogen BDEs

Jupyter Notebook

RSS

Radical Stability Score

SI-Hammett-Computational-Data

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