Filter options ?

Computer-Aided Drug Design at the Durrant Lab › Forums › LigGrep › Filter options ?

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    • July 29, 2023 at 3:04 am #147790
      Thibault Tubiana
      Guest

      Dear Durrant lab members,

      I have a question about LigGrep!
      Is is possible to filter based on the vina energy stored in the pdbqt file ?
      I saw different option based on the json example, but I haven't find all the possible options that could be used in the jsons.

      Thank you very much 🙂
      Best regards,
      Thibault.

    • July 29, 2023 at 6:49 pm #158772
      Jacob Durrant
      Keymaster

      Hi Thibault,

      Thanks for reaching out about LigGrep! I appreciate your interest in the software. Currently, LigGrep cannot filter based on the Vina energy score. It focuses on atomic interactions.

      All the best,
      Jacob

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