How to add weights to atoms during a RIDE search.

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Andrew Orry

Mar 31, 2021, 11:26:36 PM3/31/21
to MolSoft ICM Knowledge Base
Q. How to add weights to atoms for a RIDE search,.

RIDE is a fast 3D molecular similarity search method based on Atomic Property Fields, developed at MolSoft. RIDE searches databases of compound conformers for molecules that are isosteric to the query, i.e. have similar 3D configurations and distributions of atomic properties.

You can watch a webinar here:

To change weights:

  • You can set weights of atoms in the template by changing the Occupancy of each atom from 0-1. By default they are set to 1.
  • To change to 0 or some other value - select the atoms and right click and choose edit Occupancy. 

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