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Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences.

Shuzhe WangJagna WitekGregory A. LandrumSereina Riniker
Published in: J. Chem. Inf. Model. (2020)
Keyphrases
  • small number
  • real world
  • experimental data
  • data sets
  • artificial intelligence
  • decision trees
  • distance transform
  • relative position
  • database
  • data mining
  • three dimensional
  • multiscale
  • distance measure
  • relative distance