CS-index
Crystalline Sponge Structure Determination Index
A prediction before the experiment
The CS-index is a model-derived score informed by molecules successfully characterized using the crystalline sponge method. It evaluates molecular structure to estimate the potential for obtaining a resolvable structure under standard experimental conditions, with minimal optimization.
How to read the score
- Higher scores
- Suggest greater potential for straightforward structure determination, with less experimental optimization.
- Lower scores
- Suggest that more condition screening and optimization may be needed. They do not rule out successful structure determination.
Use the score to prioritize candidates and plan experiments. It does not predict a specific number of optimization attempts.
What the heatmap shows
Gold highlights atomic contributions that raise the model score; blue highlights contributions that lower it. The map explains the model’s prediction for this molecule. It does not directly measure binding sites, interaction energies or experimental mechanisms.
Scope and interpretation
The displayed percentage represents a model score, not a calibrated experimental success rate. An 80% CS-index does not mean an 80% chance of success.
Interpret the score within the crystalline sponge system and molecular data represented by this model. Actual outcomes also depend on experimental conditions and data quality. A high score is a promising starting point, not a guarantee of structure determination.