ICM Manual v.3.7
by Ruben Abagyan,Eugene Raush and Max Totrov
Copyright © 2013, Molsoft LLC
May 16 2013

Contents
 
Introduction
Reference Guide
User's Guide
 ICM-shell
 ICM graphics
 Str.Analysis
 Sequence
 Molcart
 Pharmacophores
 Energy
 Molecules
 Animation
 Symmetry
 X-ray
 Plotting
 Docking/VLS
 Examples
 _chemSuper
 Chemical Conformation Generator
References
Glossary
 
Index
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Chemical Conformational Generator
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A chemical table or an .sdf file can be converted to 3D and sampled using the conformational generator with the _confGen script provided with the ICM distribution.

_confGen [-f] [-I] [-s] input.sdf output.sdf .. [thoroughness=1.] [mnconf=50] [vicinity=30]

  • thoroughness : the relative mc sampling effort. Increase for more rigorous sampling
  • mnconf : the maximal number of conformers per compound
  • vicinity : the root-mean-square deviation threshold for the rotatable torsions
  • auto= max : number of rotatable bonds to auto switch between systematic and MC
  • -q : quiet (suppress warnings)
  • -f : force overwriting of the output file
  • -s : use systematic search instead of MC
  • -r : sample flexible ring systems
  • -d : sample cis/trans for double bonds
  • -c : improve geometries and energies with cartesian MMFF minimization
  • -hydrogen : keep hydrogens in the result table
  • -molcart= connect_string : host,user,pass,database


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