deepmirror 0.0.3

Command line interface for the deepmirror public API

deepmirror

deepmirror is a command-line interface for interacting with the deepmirror API. It allows you to train models, run predictions, and submit structure prediction jobs directly from your terminal.

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🚀 Installation

pip install deepmirror

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🔐 Authentication

Before using most commands, you need to log in to get your API token:

dm login EMAIL

This saves your token and host in ~/.config/deepmirror/ for reuse.

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🧠 Model Commands

📋 List Available Models

dm model list

📄 View Model Metadata

dm model metadata MODEL_ID

🔎 Get Full Model Info

dm model info MODEL_ID

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🏋️ Train a Custom Model

dm train --model-name mymodel \
  --csv-file path/to/data.csv \
  --smiles-column smiles \
  --value-column target \
  [--classification]

• --classification enables classification mode.
• Default SMILES column is smiles, target column is target.

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🔮 Run Inference

You can run inference using either a CSV file or direct SMILES input:

# From a CSV or TXT file
dm predict --model-name mymodel --csv-file inputs.csv

# Direct SMILES
dm predict --model-name mymodel --smiles "CCO"

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🧬 Structure Prediction

🧠 Predict Protein-Ligand Structure

dm structure predict protein.pdb ligand.sdf --model chai

• Default model is chai.
• Protein and ligand must be valid file paths.

📦 Download Prediction Result

dm structure download TASK_ID result.zip

📃 List Submitted Jobs

dm structure list

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⚙️ Configuration

• API host and token are saved under ~/.config/deepmirror/.

• You can override the API host:

  • via --host option on any command
  • or by setting DEEPMIRROR_API_ENV=local

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💡 Tips

• If a token is missing or expired, commands will prompt you to log in again.

• Use --help on any command for more details, e.g.:

  dm train --help