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Contents
 
Introduction
How To Guide
Getting Started
Molecular Graphics
Slides and Documents
ActiveICM
Movie Making
Sequences & Alignments
Protein Structure Analysis
Protein Superposition
Crystallographic Analysis
Homology & Modeling
3D Predict
Molecular Mechanics
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Chemsitry Menu
 Calculate Properties
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 Annotate
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 Predict
 Convert Smiles to 2D
 Convert Structure to Smiles
 2D Depiction
 Convert to 3D
 Generate 3D Conformers
 Generate Tautomers
 Convert to Racemic
 Generate Stereoisomers
 Align/Color by 2D Scaffold
 Cluster Set
 Compare Two Sets
 Merge Two Sets
 Sort Table
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 Markush
 Enumerate by Scaffold
 R-Group Decomposition
 Enumerate by Reaction
 Superposition
Docking
Ligand Editor
Tables
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FAQs
Tutorials
 
Index
PrevICM User's Guide
16.10 Generate 3D Conformers
Next

To generate a series of conformers for a ligand(s):

  • Select the compounds (row(s)) you wish to generate conformers for in an ICM Molecular Table . Or to convert a whole table of compounds select Chemisty/Generate 3D Conformers menu.
  • Right click on the selected row(s) and Chemistry/Conformation Generator (selected rows) and a data entry window as shown below will be displayed.

  • Enter the maximum number of conformations you wish to generate.
  • Enter a vicinity value. For more information on vicinity please see the command language manual http://www.molsoft.com/man/reals.html#vicinity
  • Enter a thoroughness value. This relates to the length of sampling time.
  • Check boxes for Sampling Rings, Systematic Search, Cartesian Refinement (http://www.molsoft.com/man/reals.html#vicinity),Sample Cis and Trans, sample Pyramidal and Verbose (Display Warnings).
  • Click OK and the sampling will be undertaken in the background - see Windows/Background Jobs
  • Once the sampling has finished a table as shown below will be displayed. To view the compounds in 3D - Right Click Menu Chemistry/Load and Preserve Coordinates


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