May 17 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
 Ligand Energetics
 Cluster Set
 PCA Analysis
 Compare Two Sets
 Merge Two Sets
 Select Duplicates
 Combinatorial Chemistry
 Chemical Superposition
 APF Superposition
 APF Tools
Docking
AQUASITES
3D Ligand Editor
Tables
Local Databases
Tutorials
FAQs
 
Index
Prev
17.5 Set Formal Charges		Next

To set formal charge:

  • Read in a chemical spreadsheet File/Open SDF
  • Chemistry/Set Formal Charges
  • Enter the name of the chemical spreadsheet (table)
  • Choose the option to either make Charge, Make Neutral, or Charge according to ICM pKa Model
  • Select the groups you want to charge or neutralize.

Prev
Align/Color by 2D Scaffold		Home
Up		Next
Convert

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.