Mar 8 2010
Contents
 
Introduction
How To?
Menu Options
Graphics Tools
Tabs
Selections
Tables
Local DB
Sequences
Homology and Modelling
Working with Chemistry Tools
Chemsitry Menu
 Calculate Properties
 Standardize Table
 Annotate
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 Convert Smiles to 2D
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 2D Depiction
 Convert to 3D
 Generate 3D Conformers
 Generate Tautomers
 Convert to Racemic
 Generate Stereoisomers
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 Markush
 Enumerate by Scaffold
 R-Group Decomposition
 Enumerate by Reaction
 Superposition
Docking
Ligand Editor
Animations, Slides, & Documents
ActiveICM
Movie Making
Frequently Asked Questions
Tutorials
 
Index
PrevICM User's Guide
12.2 Standardize Table
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NOTE: Before standardizing a chemical you may want to make a copy of the original so you do not lose any information. You can do this by right clicking on the name tab of the table and selecting clone or save as.

To remove salts, explicit hydrogens and standardize groups in a chemical table:

  • Chemistry/Standardize
  • Select the table from the drop-down list. This will also work for selections made on the table.
  • Select option - Remove Salts, Remove Explicit Hydrogens or Standardize Groups
  • Click OK.

Standardize chemical groups will apply rules from ICMHOME/CHEMNORMRULES.tab For example some chemical groups may have different representations e.g. [N+] (=O)O versus N(=O)=O

To run in batch mode:

  • Chemistry/Standardize
  • Select the Files tab
  • Enter the path and name of the sdf file you wish to standardize or use the browse button.
  • Enter the path and name of the output file or use the browse button.

To remove a salt from an individual row in a chemical table:

  • Select the row or rows.
  • Right click - Chemistry/Remove Salt (Selected Row)


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