Getting Started¶
This guide will help you quickly get started using stratocaster.
1. Installation¶
For installation instructions, refer to the installation page.
2. Verify the installation¶
Verify the installation was successful in a Python interpreter
import statocaster
print(stratocaster.__version__)
3. Quick-start example¶
You can calculate transformation weights for an AlchemicalNetwork, alchem_network by calling a strategy’s propose method.
from stratocaster.strategies import ConnectivityStrategy
settings = ConnectivityStrategy.default_settings()
strategy = ConnectivityStrategy(settings)
previous_results: dict[GufeKey, ProtocolResult] = {}
strategy_result: StrategyResult = strategy.propose(alchem_network, previous_results)
This returns a StrategyResult object, which is a mapping between the transformations in an AlchemicalNetwork and the weights determined by the strategy.
None weights are a terminating case: a transformation with a None weight won’t be proposed again and a StrategyResult with only None weights is “complete”.
Calls to propose are deterministic and guaranteed to reach a terminating condition if the resulting weights are used to update the ProtocolResult objects in previous_results.
See the user guide for an example of this process.