What's New in Version 4.81 Michael A. Kappler Daylight CIS

Daylight Software Release v4.81 will be covered. New feature topics include DayCart, HTTP Toolkit, ClogP, 2D coordinates, licensing, and the SMILEs Toolkit. Platforms supported included recent versions of SGI Irix, SUN Solaris, Red Hat Linux.

New Features

• DayCart

  • A bunch of new searches, options, and performance enhancements are described in Jack Delany's Talk talk titled DayCart 4.81 Features later in the day.

  • ACD, TCM, and WDI commercial databases are available in Oracle under a unified data model. MedChem, ChemSynth/ChemReast, and Spresi databases will be available as needed.

• HTTP Toolkit

  • A new toolkit is introduced as the Hyper Text Transfer Protocol (HTTP) Toolkit which is for toolkit-friendly communication over the internet. See Michael A. Kappler talk titled HTTP Toolkit later in the day.

• ClogP

  • Handling of missing fragments is better

  • Results are practically identical across platforms

  • Validation against 45,590 BioByte structures is 99.9957% accurate

    • preserved isotopes, e.g., [2H]

    • aromatic deprotonated nitrogens: [n-]

    • aromatic invalidation

• SMILES Toolkit

  • A new form of SMILES is introduced as eXchange SMILES (XSMILES) which is SMILES without aromaticity. XSMILES are useful for data interchange between systems that use different (or no) aromaticity models.

    • dt_xsmiles() is the entry point for molecules and reactions

    • The DEPICT toolkit is XSMILES-friendly

  • Compile-time constants and run-time variables are available to reference toolkit version and data. This is useful for programmer debugging, e.g., library path problems, and for implementation of version specific toolkit features.

    • DX_TOOLKIT_VERSION is a compile-time constant

    • DX_TOOLKIT_DATE is a compile-time constant

    • dt_info(NULL_OB, "toolkit_version") is a run-time variable

    • dt_info(NULL_OB, "creation_date") is a run-time variable

  • Valences checks have been updated for organic subset atoms and expanded toinclude the more of the periodic table, so valance warnings will no longer appear in some cases, yet begin to appear in other cases.

  • CEX is no longer required by Daylight applications. CEX binaries are replaced by the CEX source code.

  • Stereochemistry of C/C=N\O is recognized

• 2D Coordinates

  • Use of 2D information is incorporated throughout applications and toolkits. For an example, see Michael A. Kappler's talk titled Incorporation of 2D Coordinates in Daylight Applications

• Licensing

  • Licesning for network addresses and hardware devices, i.e., class C intranets and USB devices, are added to the current host-based CPU ID scheme and described in Jack Delany's Talk talk titled Daylight Future Plans later in the day.

Platforms

• SGI Irix 6.4 & 6.5

• Solaris 7, 8 and 9

• Red Hat Linux 7.1, 7.2, and 7.3

• Oracle 8.1.7, 9i (9iR2 on Solaris and Linux only)

• Macintosh OS 10.2 (beta)