edusoft, LC Developer's Toolkits

The unique algorithms, calculations and graphical objects from our hint!® and Molconn-ZTM programs are now available to end-user developers. The unique Molconn-Z functionality has been proven invaluable in hundreds of applications in the chemical and pharmaceutical industries, government and academic research laboratories. Likewise, hint! has been shown in dozens of applications to be a valuable tool for drug discovery, 3D QSAR and interaction visualization.

Using the "toolkit" concept pioneered in chemoinformatics by Daylight CIS, the eduSoft LC toolkits are libraries of easily accessible computational functions for creating custom applications with minimal programming. Calculated data objects and results are accessed with persistent handles, not complex data structures. The suite seamlessly interfaces with OpenEye Scientific Software, Daylight and in-house informatics, statistical and modeling functions to build powerful new applications.

The toolkit suite is available for a variety of computational platforms, which can easily be expanded due to the platform-independent and modular design of the code. Currently supported:

The documentation and supplementary material includes prototypes and descriptions of use for each function. Also provided are sample source code, data and "make" procedures for building and testing simple functional executables.

The eduSoft LC toolkits are licensed on a per CPU or site basis for end-user developers. Free demo kits are available. (See below.)

MolConn-Z Flowchart

hint! Flowchart

 

Featured in Molconn-Z Toolkit:

  • The largest set of non-empirical descriptors available anywhere
  • The standard algorithms for over 20 years, in a new and improved package
  • Electrotopological State indices
    • By atom, atom-type or group-type
    • As 3D QSAR fields
  • Unique descriptors of
    • Hydrogen Bond Donors And Acceptors
    • Internal Hydrogen Bonding
    • Molecular Polarity
    • Vertex Eccentricities

Featured in hint! Toolkit:

  • hint! LogPo/w for small molecules and biomacromolecules
  • hint! hydropathic property maps and 3D QSAR fields
  • hint! empirical free energy interaction and docking score
  • hint! 3D interaction maps
  • hint! solvent optimization protocol

Core toolkit features:

  • comprehensive molecule, monomer and atom primitives
  • stable molecular informatics and data infrastructure for development
  • basic atomic and molecular property calculations

Crystallographers' PDB toolkit:

  • accurate reading and interpretation of PDB files with proper handling for:
    • end groups and capping
    • chain breaks, alternate conformations
    • missing and modified monomers
  • dictionaries for amino acids, nucleotides and carbohydrates
  • crystallographic symmetry groups and operations

 

More about Molconn-Z Products and Theory

More about hint! Products and Theory

The eduSoft LC Toolkits Programmers' Guide

Get a FREE Trial of the eduSoft LC Developers' Toolkits
Just complete one of the License Agreements below and return it to us.

  • eduSoft LC Developers' Toolkits Demonstration License Agreement (Electronic). Use HTML Forms to submit a request for your FREE trial. (Note: if you get errors with the Electronic Form, please use the Paper License Agreement.)

  • eduSoft LC Developers' Toolkits Demonstration License Agreement (Paper). Print this form and return a signed copy for your FREE trial.


    eduSoft LC 2002 Toolkits Price Lists


    For further information contact:

    North America and Europe
    Japan
    Dr. David N. Haney
    Haney Associates
    5455 Westknoll Drive
    La Jolla, CA 92037



    		 CTC Laboratory Systems
    1-16-7 Komazawa
    Setagaya-ku
    Tokyo 154 JAPAN
    Phone: 03-3419-9171
    Fax: 03-3419-9179
    EMail: msales@ctcls.ctc-g.co.jp
    Daylight Toolkit is a product of Daylight CIS, Inc., Irvine, CA.