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forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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fix free_energies not parsed in ADGPU run #17

Closed sunhwan closed 2 years ago

sunhwan commented 2 years ago

From ADGPU output, REMARK does not appear at te beginning of the line and it startswith USER keyword instead. This makes the scores not parsed correctly.

    FINAL DOCKED STATE:
    ________________________

Run:   4 / 20
Time taken for this run:   3.293s

DOCKED: MODEL        4
DOCKED: USER    Run = 4
DOCKED: USER
DOCKED: USER    Estimated Free Energy of Binding    =  +1.03 kcal/mol  [=(1)+(2)+(3)-(4)]
DOCKED: USER
DOCKED: USER    (1) Final Intermolecular Energy     =  -9.41 kcal/mol
diogomart commented 2 years ago

Thanks!