ACD/Labs Calculator Add-ins for Symyx (MDL) Draw

Overview

Add the accuracy and expertise of ACD/Labs predictive and naming algorithms to MDL Draw (now, Symyx Draw). Simple add-ins allow you to seamlessly integrate MDL Draw with the ACD/Labs PhysChem, Name and NMR modules you currently use. The add-ins are free, and integration is simple. Request an add-in using the form below, install it in the specified directory, and begin reaping the benefit of combining the power and potential of both software packages.

Available from the MDL Draw interface:

Physicochemical Predictors—calculates properties such as logP, logD, pKa, solubility, bioconcentration factor, adsorption coefficient, and boiling point.   NMR Predictors—calculates 1H, 13C, and 2D NMR spectra, chemical shifts, and coupling constants for the compounds, based on their chemical structure.   Nomenclature Software—generates accurate systematic names for almost any organic structure in accordance with IUPAC and CAS rules, and converts names to structures.

The ACD/Labs add-in for MDL Draw works in two modes, giving you a choice: work in the MDL Draw interface (Background ACD/Labs Calculators) to obtain individually calculated properties, NMR spectra, and chemical names; or open the ACD/Labs applications directly (Step into ACD/Labs Application) for even greater flexibility.

"Background ACD/Labs Calculators" Mode—This mode transfers chemical structures to the selected ACD/Labs program (e.g., ACD/Name), which processes molecular structures in the background, and returns the predicted results or names back to the MDL Draw interface. So, you have only one software interface to work with, but the power of ACD/Labs algorithms is easily accessible from the MDL Draw menu bars.

"Step into ACD/Labs Application" Mode—This mode transfers chemical structures to the selected ACD/Labs program (e.g., ACD/pKa DB) and calculates the appropriate property for the requested molecule. The user may work with the calculated data within the ACD/Labs interface, to review detailed calculation protocols or search databases.

If you are a user of both MDL Draw and ACD/Labs predictive tools, or would like to learn more about this synergetic software functionality, please fill in the form below, or e-mail us at mdldraw@acdlabs.com to receive your complementary add-in and enable the integration.