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00953a42

Commit 00953a42 authored 11 months ago by Studer Gabriel

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ligand scoring: implement simple state reporting for particular ligands

This is mainly for debug purposes

parent caf9e364

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modules/mol/alg/pymod/ligand_scoring_base.py 55 additions, 2 deletions

modules/mol/alg/pymod/ligand_scoring_base.py
modules/mol/alg/pymod/ligand_scoring_lddtpli.py 1 addition, 1 deletion

modules/mol/alg/pymod/ligand_scoring_lddtpli.py
modules/mol/alg/pymod/ligand_scoring_scrmsd.py 2 additions, 2 deletions

modules/mol/alg/pymod/ligand_scoring_scrmsd.py
modules/mol/alg/tests/test_ligand_scoring_fancy.py 148 additions, 0 deletions

modules/mol/alg/tests/test_ligand_scoring_fancy.py

with 206 additions and 5 deletions

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