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3.3 Using hydrogens

Shape is a heavy atom property and most OpenEye uses (as well as the defaults for OEOverlap and OEBestOverlay) ignore hydrogens. Hydrogens can be present or not, if OEOverlap is told to not use them, they will not affect the overlap scores.

Previous Page Up One Level Next Page Shape Toolkit
Java Programming Manual
Contents Index
Previous: 3.2 Radii approximations Up: 3. Calculating simple overlap Next: 3.4 Adding scores to
Documentation released on June 4, 2008.