mmcif 1.1.0

mmCIF Core Access Library

mmCIF Core Access Library

Introduction

This module includes a native Python mmCIF API for data files and dictionaries along with pybind11 wrappers for the PDB C++ Core mmCIF Library.

Installation

Download the library source software from the project repository:

git clone  --recurse-submodules  https://github.com/rcsb/py-mmcif.git

Optionally, run test suite using the Tox test runner. The C++ library bindings have been tested on Centos 7/Ubuntu 20.04 Linux with GCC/G++ > 4.8.5 and MacOS (10.15) with > clang-900.0.39.2 using Python versions 2.7.18 and 3.9.4.

tox

Installation is via the program pip.

pip install mmcif

or from the local repository:

pip install .

To generate API documentation using Sphinx:

cd scripts
# Check Sphinx dependencies in the introductory comments to the following script.
./initdocs.sh

build_dict_cli tool

Overview

build_dict_cli is a command-line tool that serves as a preprocessor for modular mmCIF dictionaries. It resolves and combines dictionary components from multiple source files using include directives specified in categories such as pdbx_include_dictionary, pdbx_include_category, and pdbx_include_item.

Purpose

The tool allows dictionary maintainers to:

• Combine multiple dictionary extensions (or combining extension with a parent dictionary) into a single comprehensive dictionary
• Get dictionary version of the dictionary

Command-Line Arguments

build_dict_cli --help
usage: build_dict_cli [-h] --op OP --input_dict_path INPUT_DICT_PATH [--output_dict_path OUTPUT_DICT_PATH] [--cleanup]

optional arguments:
  -h, --help            show this help message and exit
  --op OP               Operation (build | get_version)
  --input_dict_path INPUT_DICT_PATH
                        Path to dictionary generator file
  --output_dict_path OUTPUT_DICT_PATH
                        Path to output dictionary text file
  --cleanup             Remove include instruction categories after processing

Argument Details

• --op: Specifies the operation to perform

  • build: Generates a complete dictionary by processing includes
  • get_version: Retrieves and outputs the version of the specified dictionary

• --input_dict_path: Path to the dictionary generator file that contains include directives

• --output_dict_path: Path where the combined output dictionary will be written

• --cleanup: If specified, removes the include instruction categories from the final output

Creating a Generator File

A generator file is a special mmCIF dictionary file that primarily contains include directives. This file serves as the entry point for the dictionary build process.

Example Generator File

# mmcif_pdbx_v50-generator.dic

data_mmcif_pdbx.dic
#
loop_
_pdbx_include_dictionary.dictionary_id
_pdbx_include_dictionary.dictionary_locator
_pdbx_include_dictionary.include_mode
_pdbx_include_dictionary.dictionary_namespace_prefix
_pdbx_include_dictionary.dictionary_namespace_prefix_replace
mmcif_pdbx_v50.dic          mmcif_pdbx_v50.dic          extend . .
mmcif_investigation_fraghub_ext.dic      mmcif_investigation_fraghub_ext.dic  extend . .

Key Components in a Generator File

• dictionary_id: Identifier for the dictionary to be included
• dictionary_locator: File path to the dictionary (relative to the generator file)
• include_mode: How to incorporate the dictionary (typically "extend")
• dictionary_namespace_prefix: Namespace prefix for the included dictionary (use "." for none)
• dictionary_namespace_prefix_replace: Replacement for the namespace prefix (use "." for none)

Usage Workflow

1. Prepare Dictionary Components:

   • Create or obtain the dictionary files you want to combine
   • Ensure all dictionary files are present in the same directory or specify the correct relative paths

2. Create a Generator File:

   • Define a new mmCIF file with _pdbx_include_dictionary loop
   • List all dictionaries to be included with their proper attributes

3. Run the Build Command:

   build_dict_cli --op build --input_dict_path generator-file.dic --output_dict_path output-dictionary.dic
   

4. Verify the Output:

   • The tool will combine all specified dictionaries into a single output file
   • Check that all expected categories and items are present in the output

Example Use Case

To combine a base PDBx dictionary with a InvestigationCIF extension dictionary:

1. Ensure both dictionaries are available in your working directory:

   mmcif_pdbx_v50.dic
   mmcif_investigation_fraghub_ext.dic
   

2. Create a generator file (e.g., mmcif_pdbx_v50-generator-local.dic):

   data_mmcif_pdbx.dic
   #
   loop_
   _pdbx_include_dictionary.dictionary_id
   _pdbx_include_dictionary.dictionary_locator
   _pdbx_include_dictionary.include_mode
   _pdbx_include_dictionary.dictionary_namespace_prefix
   _pdbx_include_dictionary.dictionary_namespace_prefix_replace
   mmcif_pdbx_v50.dic          mmcif_pdbx_v50.dic          extend . .
   mmcif_investigation_fraghub_ext.dic      mmcif_investigation_fraghub_ext.dic  extend . .
   

3. Run the build command:

    build_dict_cli --op build --input_dict_path mmcif_pdbx_v50-generator-local.dic --output_dict_path ./mmcif_investigation_fraghub.dic
   

4. The tool will produce mmcif_investigation_fraghub.dic containing the combined content of both dictionaries.

Retrieving Dictionary Version

To get the version of a dictionary:

build_dict_cli --op get_version --input_dict_path mmcif_pdbx_v50.dic

This will output only the version number to stdout.