Use a Custom Color Force Field in a ROCS X Search

Context

You want to use your own custom color field instead of one of the default color force fields (Implicit Mills Dean, Explicit Mills Dean, etc.) in a ROCS X 3D Search.

Procedure

The key to using a custom color force field in a ROCS X 3D Search is supplying it in the ROCS X - Initialize 3D Search Floe.

Note

You cannot supply a custom color force field in the Multi-Stage ROCS X Search Floe.

First, you need a custom color force field file on Orion (this is typically a file with a .cff extension). For help making custom color force fields, see the discussion on Using a Custom Color ForceField in FastROCS.

In the ROCS X - Initialize 3D Search Floe under Options: Advanced Bandit Arm Search, input your custom color force field file in the Custom Color Force Field File field as shown in Figure 1. There is no need to change the Color Force Field parameter. The floe will overwrite this setting with the custom color force field.

Figure 1. Inputting a custom color force field in the ROCS X - Initialize 3D Search Floe.

After initializing the model, the custom color force field will be stored in the ROCS X 3D Search Model collection. When you run a search with the model using ROCS X - Run 3D Search, the custom color force field will automatically be detected and used for the search unless the Override Custom Color Force Field parameter under Options: Overlay is turned On.

Warning

It is recommended to use the same color force field for initializing and running a search on the model, which means keeping Override Custom Color Force Field set to Off. Otherwise, the floes may still run, but the search results may be degraded.

Warning

Using custom color force fields may affect model initialization in unpredictable ways, especially when building synthon hit lists for the shape arms. If you need help initializing models with custom color force fields, contact support@eyesopen.com.