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chore: changes to allign with current implementation
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aregsyan committed Jan 8, 2025
1 parent e15f4c1 commit 009b2f2
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Showing 2 changed files with 48 additions and 70 deletions.
70 changes: 0 additions & 70 deletions src/tools/draco.py

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48 changes: 48 additions & 0 deletions src/tools/run.py
Original file line number Diff line number Diff line change
Expand Up @@ -243,6 +243,54 @@ def autodock_vina(
tool_id="deeporigin/autodock-vina",
)

@beartype
def draco(
*,
database_id: str,
row_id: str,
input_file_column_name: str,
output_column_name: str,
) -> str:
"""starts an Draco run
Args:
database_id (str): database ID or name of the database to source inputs from and write outputs to
row_id (str, optional): row ID or name of the row to source inputs from and write outputs to.
input_file_column_name (str): name of the column to source the input file from
output_column_name (str): name of the column to write output file to
Returns:
str: job ID of the run
"""

TOOL_ID = "deeporigin/draco"

inputs = dict(
input_file={
"rowId": row_id,
"columnId": input_file_column_name,
"databaseId": database_id,
},
)
outputs = dict(
output_file={
"rowId": row_id,
"columnId": output_column_name,
"databaseId": database_id,
},
)

db = api.describe_database(database_id=database_id)

return _process_job(
cols=db.cols,
inputs=inputs,
outputs=outputs,
tool_id=TOOL_ID,
)


@beartype
def _process_job(
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