API Reference¶

MOLRAPTOR exposes an intended public API through five symbols. The project is pre-stable, so this API may change before 1.0. Internal modules are importable directly but are not part of the public contract.

from molraptor import MolraptorConfig
from molraptor import validate_config
from molraptor import run
from molraptor import DataValidator
from molraptor import __version__

MolraptorConfig¶

Bases: BaseModel

`load(path)` `classmethod` ¶

Load, parse and validate a YAML config file.

validate_config¶

Validate a MOLRAPTOR runtime configuration object.

Parameters:

Name	Type	Description	Default
`config`	`MolraptorConfig`	Configuration to validate. When `None`, loads from `examples/example_config.yaml`.	`None`

Returns:

Type	Description
`MolraptorConfig`	The validated configuration object.

Raises:

Type	Description
`ValueError`	If one or more validation checks fail.

Examples:

>>> from molraptor import MolraptorConfig, validate_config
>>> config = MolraptorConfig.load("examples/example_config.yaml")
>>> validated = validate_config(config)

run¶

Validate and execute the full MOLRAPTOR pipeline.

Parameters:

Name	Type	Description	Default
`config`	`MolraptorConfig`	Runtime configuration. When `None`, loads from `examples/example_config.yaml`.	`None`

Raises:

Type	Description
`ValueError`	If configuration validation fails before execution begins.

Examples:

>>> from molraptor import MolraptorConfig, run
>>> config = MolraptorConfig.load("examples/example_config.yaml")
>>> run(config)

DataValidator¶

Static validation utilities.

Version¶

Package version metadata for MOLRAPTOR.

This module is the single source of truth for the project version. It is read by hatchling at build time via [tool.hatch.version] and imported by result_manager to stamp generated reports.