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Published November 26, 2022 | Version 3.0.3
Software Open

ale94mleon/MolDrug: 3.0.3 - 2022.11.26

Authors/Creators

  • 1. Universität des Saarlandes

Description

Added
  • Warning in case moldrug.utils.Local or moldrug.utils.GA are called with a different MolDrug as they were initialized.
Changed
  • Convert to absolute path receptor_pdbqt_path and vina_executable (in case that it points to a file) inside of moldruf.fitness.__vinadock.
Fixed
  • Bug for hydrogens coordinates when constrain docking was used.
  • Improve docs.

Files

ale94mleon/MolDrug-3.0.3.zip

Files (1.5 MB)

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md5:3d610e2c377637efdece259e8bed5d1f
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Additional details

Related works

Is supplement to
https://github.com/ale94mleon/MolDrug/tree/3.0.3 (URL)