MolecularDiffusion.cli.main

MolCraft CLI - Unified command-line interface for MolecularDiffusion.

Usage:

molcraft train config.yaml [overrides…] molcraft generate config.yaml [overrides…] molcraft predict config.yaml [overrides…]

Attributes

CONTEXT_SETTINGS
logger

Functions

cli()	MolCraft - Molecular Diffusion CLI.
eval_predict(config, overrides)	Evaluate model predictions on validation/test sets.
generate(config, overrides)	Generate molecules using a trained model.
log_system_info()	Log basic system information.
main()	Entry point.
predict(config, overrides)	Run property prediction on molecules.
train(config, overrides)	Train a molecular diffusion model.

Module Contents

MolecularDiffusion.cli.main.cli()

MolCraft - Molecular Diffusion CLI.

A unified command-line interface for training, generation, and prediction with molecular diffusion models.

 .. rubric:: Examples

molcraft train configs/my_train_config.yaml molcraft generate configs/my_gen_config.yaml molcraft predict configs/my_pred_config.yaml

MolecularDiffusion.cli.main.eval_predict(config: str, overrides: tuple)

Evaluate model predictions on validation/test sets.

 :param CONFIG Config file path: :type CONFIG Config file path: e.g., configs/eval_predict.yaml :param OVERRIDES Hydra-style config overrides:

 .. rubric:: Examples

molcraft eval-predict configs/eval_predict.yaml

MolecularDiffusion.cli.main.generate(config: str, overrides: tuple)

Generate molecules using a trained model.

 :param CONFIG Config file path: :type CONFIG Config file path: e.g., configs/generate.yaml :param OVERRIDES Hydra-style config overrides:

 .. rubric:: Examples

molcraft generate configs/gen_config.yaml molcraft generate configs/gen_config.yaml interference.n_samples=1000

MolecularDiffusion.cli.main.log_system_info()

Log basic system information.

MolecularDiffusion.cli.main.main()

Entry point.

MolecularDiffusion.cli.main.predict(config: str, overrides: tuple)

Run property prediction on molecules.

 :param CONFIG Config file path: :type CONFIG Config file path: e.g., configs/predict.yaml :param OVERRIDES Hydra-style config overrides:

 .. rubric:: Examples

molcraft predict configs/predict.yaml molcraft predict configs/my_pred.yaml xyz_directory=/path/to/xyz

MolecularDiffusion.cli.main.train(config: str, overrides: tuple)

Train a molecular diffusion model.

 :param CONFIG Config file path: :type CONFIG Config file path: e.g., configs/train.yaml :param OVERRIDES Hydra-style config overrides: :type OVERRIDES Hydra-style config overrides: e.g., trainer.num_epochs=100

 .. rubric:: Examples

molcraft train configs/train_tabasco_geom.yaml molcraft train configs/my_config.yaml trainer.num_epochs=50 seed=42

MolecularDiffusion.cli.main.CONTEXT_SETTINGS

MolecularDiffusion.cli.main.logger