message=BLUESCREEN FITNESS EVOLUTION ? fileName=#ask# fileType=dwar propertyList=totalWeight mutagenic tumorigenic reproEffective irritant nasty structureColumn=Structure columnName=filter isOverwrite=false formula=if (Mutagenic == "none" && Tumorigenic == "none" && ReproductiveEffective == "none" && Irritant == "none" && NastyFunctions == "", "retain entry", "skip") column=filter settings=skip duplicate=1 defCriterion= columnList=Mutagenic Tumorigenic Reproductive Effective Irritant Nasty Functions columnDefMode=list message= sort+NN0+saveVisible column=Docking Score selectedFirst=false descending=false columnName=NN0 visibleOnly=false randomOrder=false firstNumber=1 fileName=#ask# fileType=dwar type=slider column=Parent ID duplicate=1 type=slider column=Cycle duplicate=1 columnName=NN visibleOnly=false randomOrder=false firstNumber=1 message= mmff94s+ >save *.sdf PyRxADVina version=v3 idColumn=NN structureColumn=Docked Protonation State includeRefCompound=true coordinates=Docking Pose fileName=#ask# fileType=sdf message=ordNotoxFitEL.sdf > ready for PyRxADVina