isOverwrite=false formula=if (identifier == askString("enter the identifier of interest"), "true", "false") columnName=test settings=false column=test duplicate=1 message=Save now the positive data (criterion is fulfilled) fileName=#ask# embedDetail=false settings=true column=test duplicate=1 message=Save now the negative data which don't fulfill the criterion fileName=#ask# embedDetail=false column=test duplicate=1 SmilesFragFp Structure of structure structure identifier test yZV4F$V!4/$V///- gJQ@@eKU@@ CCOCC C003 true