MolecularDiffusion.molcraftdiff¶

Attributes¶

MolCraftDiff: A command-line interface for the Molecular Diffusion project.

`find_project_root`([marker])	Find the project root directory by checking the current working directory.
`log_system_info`()	Logs detailed system information.
`main`()

class MolecularDiffusion.molcraftdiff.MolCraftDiff¶

MolCraftDiff: A command-line interface for the Molecular Diffusion project.

This tool provides access to the main workflows of the project, such as training models, generating molecules, and running predictions.

Available commands are:

To get help for a specific command, run:

MolCraftDiff <command> –help

Example

MolCraftDiff train –help

eval_predict(config_file: str)¶

Run the prediction evaluation script.

This command launches a prediction evaluation run using the specified configuration file.

Parameters:: config_file – The name of the configuration file (e.g., ‘eval_predict’ or ‘eval_predict.yaml’) located in the ‘configs/’ directory.

Example

MolCraftDiff eval_predict my_eval_config

generate(config_file: str)¶

Run the generation script.

This command launches a generation run using the specified configuration file.

Parameters:: config_file – The name of the configuration file (e.g., ‘generate’ or ‘generate.yaml’) located in the ‘configs/’ directory.

Example

MolCraftDiff generate my_generation_config

predict(config_file: str)¶

Run the prediction script.

This command launches a prediction run using the specified configuration file.

Parameters:: config_file – The name of the configuration file (e.g., ‘predict’ or ‘predict.yaml’) located in the ‘configs/’ directory.

Example

MolCraftDiff predict my_prediction_config

train(config_file: str)¶

Run the training script.

This command launches a training run using the specified configuration file.

Parameters:: config_file – The name of the configuration file (e.g., ‘train’ or ‘train.yaml’) located in the ‘configs/’ directory.

Example

MolCraftDiff train example_diffusion_config

MolecularDiffusion.molcraftdiff.find_project_root(marker='.project-root')¶: Find the project root directory by checking the current working directory.

MolecularDiffusion.molcraftdiff.log_system_info()¶: Logs detailed system information.