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Overview

The build_data command builds intermediate data files required by AlphaFold 3. This is a command-line utility exposed via the package’s entry points.

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Usage

build_data
This command is automatically available after installing the alphafold3 package. It prepares chemical component data by converting the Chemical Component Dictionary (CCD) into optimized formats for AlphaFold 3.

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What It Does

The build_data command:
  1. Locates the CCD file - Finds components.cif from libcifpp installation
  2. Generates pickle files - Creates optimized binary representations of chemical components
  3. Builds component sets - Organizes chemical components into categorized sets

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Output

The command generates the following files in the alphafold3.constants.converters package directory:
  • Chemical component pickle - Binary representation of CCD data
  • Component sets - Organized groupings of chemical components

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When To Use

You typically don’t need to run this command manually, as the necessary data files are included with the package distribution. However, you may need to run it if:
  • Rebuilding AlphaFold 3 from source
  • Updating chemical component definitions
  • Debugging chemical component issues

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Requirements

  • The libcifpp library must be installed and contain components.cif
  • Write permissions to the package installation directory

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Example

# Run data preparation
build_data

# Typically run after package installation or updates
pip install alphafold3
build_data

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