Jan 30 2012 Feedback.
Contents
 
Introduction
How Tos & Videos
Getting Started
Protein Structure
Molecular Graphics
Slides and Documents
ActiveICM
Movie Making
Sequences & Alignments
Protein Structure Analysis
Protein Superposition
Crystallographic Analysis
Homology & Modeling
3D Predict
Molecular Mechanics
Cheminformatics
Chemistry Menu
 Calculate Properties
 Standardize Table
 Annotate
 Align/Color by 2D Scaffold
 Formal Charges
 Convert
 Build Prediction Model
 Predict
 Generate 3D Conformers
 Generate Tautomers
 Generate Stereoisomers
 Cluster Set
 PCA Analysis
 Compare Two Sets
 Merge Two Sets
 Select Duplicates
 Combinatorial Chemistry
 Chemical Superposition
 APF Superposition
 APF Tools
Docking
3D Ligand Editor
Tables
Local Databases
Tutorials
FAQs
 
Index
Prev
17.1 Calculate Properties
Next

To calculate chemical properties for compounds within a chemical table:

  • Read in the chemical table.
  • Select Chemistry/Calculate Properties and a window as shown below will be displayed.
  • Arguments - usually the column with the chemical structure is called mol. If this is not the case click on the drop down button and select the correct column.
  • New column location - select where you would like to insert the new columns.
  • New column name - This option is usually greyed out but the column name will be the same as the property name.
  • Select the properties you wish to calculate using the 'tick' check boxes.
  • Click OK and the properties will be added as new columns in the chemical table.

Actions Button Helps with Selections

If you click on the drop down button labeled Actions you will see 3 selection options:

  • Select All properties.
  • Uncheck selected options.
  • Remove unchecked.


Prev
Chemistry Menu
Home
Up
Next
Standardize Table

Copyright© 1989-2011, Molsoft,LLC - All Rights Reserved.
This document contains proprietary and confidential information of Molsoft, LLC.
The content of this document may not be disclosed to third parties, copied or duplicated in any form,
in whole or in part, without the prior written permission from Molsoft, LLC.