Explore @duartegroup Open Source projects

@duartegroup

duartegroup

Stars
306
Global Org. Rank 31,933 (Top 11 %)
Registered over 5 years ago
Most used languages

Python
72.7 %

Jupyter Notebook
9.1 %

C++
9.1 %

TeX
9.1 %
Location 🇬🇧 United Kingdom
Country Total Rank 5,411
Country Ranking

TeX
573

Python
873

C++
991

Jupyter Notebook
1,495

autodE

automated reaction profile generation

molfunc

fast functionalisation of molecules

mlp-train

MLP training for molecular systems

resources

References, presentations and other resources

cgbind

metallocage construction and binding affinity calculations

metallicious

PythiaChem

Jupyter Notebook

Het-retro

Single-step heterocycle retrosynthesis prediction

otherm

thermochemical contributions from ORCA calculations

sbm-compchem-module

Current-blockade-in-nanopore

Repo for computational studies of current blockades by αHL adducts

unStrain

Strain relief calculations with ORCA

Mpro-Substrate_D-NEMD

Repo for SARS-CoV-2 Mpro-substrate D-NEMD results.