chemsift 1.1.2

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chemsift (cloud CLI)

The chemsift CLI lets scientists submit and manage jobs on AWS.

Install from PyPI:

pip install chemsift

Commands

• chemsift login: Authenticate and store credentials
• chemsift register <input-dir>: Upload a registry_input/ and start a registration job
• chemsift map <register-job-id>: Run the mapped pipeline against a completed register job
• chemsift query <register-job-id> --molecules <csv> --yaml <yml>: Submit a query job
• chemsift supervised <register-job-id> --yaml <yml> [--state <csv>]: Submit one round of active-learning screening
• chemsift status <job-id>: Check status of a job
• chemsift download <job-id> <output-dir>: Download results of a completed job
• chemsift list: List all job IDs for the current user

Supervised workflow

# Round 0 — no state file yet
chemsift supervised <register-job-id> --yaml supervised.yml

# Wait for completion, download state CSV, fill 'label' column (0=inactive, 1=active)
chemsift status <job-id>
chemsift download <job-id> .

# Subsequent rounds — pass labelled state CSV
chemsift supervised <register-job-id> --yaml supervised.yml --state state.csv

Development

This project uses Poetry for dependency management and packaging.

Setup

cd cli
poetry install
poetry run chemsift --help

Bumping the version

poetry version patch   # or minor / major

Publishing to PyPI

Publishing is automated via CI when a tag is pushed:

cli-vX.X.X

The tag version must match the version in pyproject.toml.