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Kuano

Combining state-of-the-art simulation and AI to add quantum detail to structure based drug discovery.

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  1. UmbrellaSampling UmbrellaSampling Public archive

    Forked from rebeccatwidale/UmbrellaSampling

    Python 1

  2. protein_setup protein_setup Public archive

    Repo for detailing protocol for protein setup for amber/openmm

    1

  3. piramid piramid Public archive

    Forked from gertthijs/piramid

    Shape-based alignment of molecules

    C++

  4. gimlet gimlet Public archive

    Forked from choderalab/gimlet

    Graph Inference on MoLEcular Topology

    Python

  5. pyCheckmol pyCheckmol Public

    Forked from bismuthadams1/pyCheckmol

    Application for detecting functional groups of a molecules.

    Python

  6. SimpleMol SimpleMol Public

    Simple class and examples for handling molecules as basic python types

    Python

Repositories

Showing 8 of 8 repositories
  • docker-similarity-codes Public
    kuano-ai/docker-similarity-codes’s past year of commit activity
    Dockerfile 0 0 0 0 Updated Nov 9, 2024
  • SimpleMol Public

    Simple class and examples for handling molecules as basic python types

    kuano-ai/SimpleMol’s past year of commit activity
    Python 0 0 0 0 Updated Jul 12, 2024
  • pyCheckmol Public Forked from bismuthadams1/pyCheckmol

    Application for detecting functional groups of a molecules.

    kuano-ai/pyCheckmol’s past year of commit activity
    Python 0 GPL-3.0 6 0 0 Updated Apr 5, 2024
  • espsim Public Forked from hesther/espsim

    Scoring of shape and ESP similarity with RDKit

    kuano-ai/espsim’s past year of commit activity
    Jupyter Notebook 0 MIT 48 0 0 Updated Aug 20, 2023
  • gimlet Public archive Forked from choderalab/gimlet

    Graph Inference on MoLEcular Topology

    kuano-ai/gimlet’s past year of commit activity
    Python 0 9 1 0 Updated Dec 2, 2021
  • piramid Public archive Forked from gertthijs/piramid

    Shape-based alignment of molecules

    kuano-ai/piramid’s past year of commit activity
    C++ 0 GPL-2.0 4 0 0 Updated Nov 11, 2021
  • protein_setup Public archive

    Repo for detailing protocol for protein setup for amber/openmm

    kuano-ai/protein_setup’s past year of commit activity
    0 1 0 0 Updated Jun 7, 2021
  • UmbrellaSampling Public archive Forked from rebeccatwidale/UmbrellaSampling
    kuano-ai/UmbrellaSampling’s past year of commit activity
    Python 1 Apache-2.0 3 0 0 Updated Mar 26, 2021

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