Workflows

Surfacia is most useful when you think in terms of workflow design rather than isolated commands.

A Practical Default

For most new projects:

1. start with a clean input table

2. run the standard workflow

3. inspect descriptor outputs

4. review the compact model

5. interpret SHAP results before changing the chemistry

When to Switch Modes

• use Mode 1 when one element is already central to the hypothesis

• use Mode 2 when a fixed fragment or scaffold is known

• use Mode 3 when you want the broadest exploratory analysis