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@danielSoler93 danielSoler93 released this 21 Feb 04:44
· 1898 commits to master since this release
v1.3.0
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Learn about vigilant mode.

v1.3.0

  • Set constraints by smiles

  • Include a default posprocessing module with plots, top poses and clusters

  • Separate between AdaptivePELE induced fit (induced_fit_fast) and PELE indeced fit (induced_fit_exhaustive)

  • Include skip_ligand_prep option to jump PlopRotTemp missing residue

  • Give option ot the user to specify the atom_dist by chain:resname:atomname (A:125:CA)

  • Give option mae to transform the best structures to mae files with the metrics as properties

  • Give option to include external constraints by atomnumber and chain:resnum:atomname

  • Fix minor bugs

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