FPRI
POSIT v3.2.0.2; SZYBKI v1.9.0.3; SMZAP 1.2.1.4
spruce prep -d pub_pdb -o prepped --design-ref CATS-SO4-STRUCTURE-D3R-GC3_AS__apo__SO4_S.oeb.gz --transform --split-covalent
spruce receptor --dir=prepped
omega2 -in CatS_pose_ligands_revised.smi -out CatS_pose_ligands_revised_conf.oeb.gz -maxConfRange 200,800 -rangeIncrement 8
spruce v0.7.2, omega2 v2.5.1.4
Orion pose prediction FLOE engine
POSIT with energy optimization and scoring of poses
Yes
No