CustomColorFFPrep

Caches custom color atoms onto molecules. The output must be OEB. OEShapeDatabase, ShapeDatabaseServer.py, and ShapeDatabaseClient.py will honor cached color atoms if present on the molecules. Make sure the script is run on both the database and the query molecules before running a search.

Code

prompt> CustomColorFFPrep.py <input> <output.oeb>

Download code

CustomColorFFPrep.py