Repositories list

• qrefine

  Public
  Quantum Refinement Module

  quantum-mechanicsscientific-computingquantum-chemistry+ 2

  quantum-mechanicsscientific-computingquantum-chemistryrefinephenix

  Python

  •

  Apache License 2.0

  •1010 forks•3333 stars•1010 issues•22 pull requests•Updated Apr 2, 2026Apr 2, 2026

• QR4-Gtest

  Public
  Gradient error analysis from Optimal clustering for quantum refinement of biomolecular structures: Q|R#4

  00 forks•00 stars•00 issues•00 pull requests•Updated Mar 27, 2025Mar 27, 2025

• aimnet2calc

  Public
  Python

  •77 forks•00 stars•00 issues•00 pull requests•Updated Jul 11, 2024Jul 11, 2024

• staged-recipes

  Public
  A place to submit conda recipes before they become fully fledged conda-forge feedstocks

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •5.9k5.9k forks•00 stars•00 issues•00 pull requests•Updated Nov 23, 2023Nov 23, 2023

• paper-4-altlocs

  Public
  Data storage for paper 4 (alternate locations)

  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Nov 7, 2020Nov 7, 2020

• QR3-RSR-cryo-EM

  Public
  Re-refinement results from Real-space quantum-based refinement for cryo-EM: Q|R#3

  Shell

  •00 forks•00 stars•00 issues•00 pull requests•Updated Aug 11, 2020Aug 11, 2020

• paper_5_low_high_res_pair

  Public
  Python

  •22 forks•00 stars•00 issues•00 pull requests•Updated Oct 29, 2019Oct 29, 2019

• cryo-EM

  Public
  SourcePawn

  •11 fork•11 star•00 issues•00 pull requests•Updated Sep 8, 2019Sep 8, 2019

• paper-3-non-p1

  Public
  Data storage for paper 3 (non-P1 space group)

  Python

  •11 fork•00 stars•11 issue•00 pull requests•Updated Jul 9, 2019Jul 9, 2019

• qr-helix-3nir

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jun 12, 2019Jun 12, 2019

• test_ligand

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated May 22, 2019May 22, 2019

• qr-work

  Public
  Python

  •11 fork•00 stars•00 issues•00 pull requests•Updated Apr 11, 2019Apr 11, 2019

• qr-tests-1us0

  Public
  Helix example for testing quantum refinement

  Python

  •22 forks•00 stars•00 issues•00 pull requests•Updated Jun 13, 2018Jun 13, 2018

• qr-tests-1yjp

  Public
  Files for Q|R testing based on 1yjp

  00 forks•11 star•00 issues•00 pull requests•Updated Jun 12, 2018Jun 12, 2018

• QR-6

  Public
  Find PDB entries with interesting features

  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jan 10, 2018Jan 10, 2018

• qr-plugin-yoink

  Public
  Yoink files needed for the clustering QM of qr-core

  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Dec 14, 2017Dec 14, 2017

• qr-tests-cluster

  Public
  Python

  •11 fork•00 stars•00 issues•00 pull requests•Updated Nov 1, 2017Nov 1, 2017

• qr-test-set

  Public
  00 forks•00 stars•00 issues•00 pull requests•Updated Aug 10, 2017Aug 10, 2017