Switch to OpenFE Inputs And Adds Retrospective Summary#9
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* Also uses OpenMM, so consistent * Not all systems prepare this way
Missing the following: - scaffold_hopping_set/factor_xa/protein.pdb - jacs_set/thrombin/protein.pdb - bayer_macrocycles/ftase/protein.pdb - charge_annihilation_set/irak4_s3/protein.pdb - charge_annihilation_set/irak4_s2/protein.pdb
* Pfizer-01-08 - Pfizer-01-12 didn't have meaningful assay measurements * Ligands still in SDF, but excluded from the map
* Compares against OpenFE
* Was comparing mols incorrectlyx
* Wasn't removing all waters * Wasn't removing ions
badisa
changed the title
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datasetsto make it easier to distinguish since the set names can vary