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User's Manual		 Properties Package
Calculate compound properties for virtual screening

The Daylight Property package is designed to meet the demands of virtual screening and provides for the rapid estimation of physical properties directly from molecular structure. This package can be used to add property calculation capabilities to a DayCart® or other Daylight environment with the same high performance and superior chemistry known to other Daylight processes.

The Daylight Properties Package provides a command line program called DayProp and an interactive program object called DayPropTalk. In addition there are SQL scripts to use the DayPropTalk program with Daycart® within Oracle. The modular architecture of the package allows for additional properties to be added in the future.

DayPropTalk

DayPropTalk is an interactive program object and utilizes Daylight's program object technology. Using program objects, a calling program can start an external program, send input, receive the program's output and perform other tasks while the external program remains running and ready for more input. This protocol is utilized by DayCart®, the Daylight Oracle cartridge, to access the property calculation programs and populate a database.

TautomerTalk

TautomerTalk operates in the same manner as DayPropTalk. It is an intuitive interactive program that provides the basis for functions within DayCart®. It produces lists and counts of tautomers.

DayProp

Dayprop is a non-interactive program that takes THOR Data Tree (TDT) input containing SMILESTM and provides output in TDT format. DayProp takes a property to be calculated with the -PROPERTY option and outputs the calculated value into the PPROP datatype in the TDT.

The following properties can be calculated using the Properties Package:
  • Accurate mass
  • Atom count
  • Average molecular weight
  • Depiction
  • Fingerprint
  • Flexibility
  • Fragment count
  • Hydrogen bond acceptor count
  • Hydrogen bond donor count
  • Match count
  • Molar volume
  • Molecular formula
  • Molar surface tension
  • Number of components
  • Polar surface area
  • Rigidity
  • Rotable bond count
  • Stereocenter count
Tautomer

Like DayProp, Tautomer is a non-interactive program that takes TDT input and produces TDT output that includes all tautomers of the input SMILESTM. Command line parameters control the types of output generated, including whether or not to consider enol/keto tautomerism.

Prerequisites

In order to use DayProp, a "dayprop"; program license from Daylight is required. Within Oracle, DayCart® must be licensed to call the property package functions.