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forlilab / Ringtail

Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
GNU Lesser General Public License v2.1
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Problem with a union of interaction combinations (max_miss>0) and ligand counting #47

Closed maylinnp closed 3 weeks ago

maylinnp commented 3 weeks ago

(Derived part from issue #41 and part from a group conversation).

With max_miss>0, ligands may be doubly counted after the union is made. Number passing ligands in max_miss union may be greater than the number of input files. Not sure if they should be merged (by best energies?) or kept as unique poses... It is not clear what is selected and/or shown in the output from a round of filtering, pose, poses grouped by ligand, or just the ligand. In the package instruction and output log it should be clear exactly what is contained in the output.

maylinnp commented 3 weeks ago

Combining with other issue as fix was the same