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Published August 30, 2022 | Version 2.1.0
Software Open

ale94mleon/MolDrug: 2.1.0 - 2022.08.30

Authors/Creators

  • 1. Universität des Saarlandes

Description

Fixed
  • Bug during the calculation of probabilities when costs are larger numbers.
  • Expose hidden error if some Exception ocurred during parallel run.
Added
  • moldrug.constrainconf module.
  • Raise ValueError if ref_smi is invalid in moldrug.utils.constrainconf.generate_conformers.
Changed
  • In case constraint = True in moldrug.fitness.vinadock, ref_smi will be the SMILES string of constraint_ref when moldrug.constrainconf.generate_conformers is internally called. This is in order to avoid error when moldrug.utils.constrainconf.generate_conformers tries to guess ref_smi based on MCS and fails, see this RDKit bug. The work around for constraint docking is explained here: Constraint Docking.
  • moldrug.fitness.generate_conformers does not fail. In case of Exception it returns the same mol without conformers and write the error in a log file into the working directory.
  • The attribute name bestcost by best_cost of moldrug.utils.GA.
  • The functions duplicate_conformers, get_mcs, generate_conformers, constraintconf and constraintconf_cmd and the class ProteinLigandClashFilter were moved from moldrug.fitness module to moldrug.constrainconf module.
  • Entrance point constraintconf now it is link to moldrug.constrainconf.constraintconf_cmd instead moldrug.fitness.constraintconf_cmd.

Files

ale94mleon/MolDrug-2.1.0.zip

Files (674.6 kB)

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md5:290a4cff99df2da57979c438016ffc64
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Additional details

Related works

Is supplement to
https://github.com/ale94mleon/MolDrug/tree/2.1.0 (URL)