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@qrefine Quantum Refinement

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    18 repositories

    • qrefine

      Public
      Quantum Refinement Module
      quantum-mechanicsscientific-computingquantum-chemistryrefinephenix
      Python
      •
      Apache License 2.0
      •9•18•8•0•Updated Sep 23, 2024Sep 23, 2024

    • aimnet2calc

      Public
      Python
      •2•0•0•0•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
      •4.9k•0•0•0•Updated Nov 23, 2023Nov 23, 2023

    • QR4-Gtest

      Public
      Gradient error analysis from Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
      0•0•0•0•Updated Nov 14, 2023Nov 14, 2023

    • paper-4-altlocs

      Public
      Data storage for paper 4 (alternate locations)
      Python
      •0•0•0•0•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
      •0•0•0•0•Updated Aug 11, 2020Aug 11, 2020

    • paper_5_low_high_res_pair

      Public
      Python
      •2•0•0•0•Updated Oct 29, 2019Oct 29, 2019

    • cryo-EM

      Public
      SourcePawn
      •1•1•0•0•Updated Sep 8, 2019Sep 8, 2019

    • paper-3-non-p1

      Public
      Data storage for paper 3 (non-P1 space group)
      Python
      •1•0•1•0•Updated Jul 9, 2019Jul 9, 2019

    • qr-helix-3nir

      Public
      Python
      •0•0•0•0•Updated Jun 12, 2019Jun 12, 2019

    • test_ligand

      Public
      Python
      •0•0•0•0•Updated May 22, 2019May 22, 2019

    • qr-work

      Public
      Python
      •1•0•0•0•Updated Apr 11, 2019Apr 11, 2019

    • qr-tests-1us0

      Public
      Helix example for testing quantum refinement
      Python
      •2•0•0•0•Updated Jun 13, 2018Jun 13, 2018

    • qr-tests-1yjp

      Public
      Files for Q|R testing based on 1yjp
      0•1•0•0•Updated Jun 12, 2018Jun 12, 2018

    • QR-6

      Public
      Find PDB entries with interesting features
      Python
      •0•0•0•0•Updated Jan 10, 2018Jan 10, 2018

    • qr-plugin-yoink

      Public
      Yoink files needed for the clustering QM of qr-core
      Python
      •0•0•0•0•Updated Dec 14, 2017Dec 14, 2017

    • qr-tests-cluster

      Public
      Python
      •1•0•0•0•Updated Nov 1, 2017Nov 1, 2017

    • qr-test-set

      Public
      0•0•0•0•Updated Aug 10, 2017Aug 10, 2017