Welcome to Crystal_Math’s documentation!

Contents:

• Features
  • Analysis of Existing Structures within the CSD
  • Prediction of Molecular Crystal Structures
  • Detailed Analysis of Existing CSD Structures
• Installation
  • Download and Install Anaconda
  • Required Python Packages
  • Installing the CSD Python API
  • Installing the code
• Data Extraction Procedure
  • Directories Structure
  • Files Description
  • The Data Extraction Input File
  • Creating the Fragment List
  • Extracting Data
  • The Data Extraction Output Files
  • Example Usage
• Post extraction analysis
  • The Data Analysis Input File
  • List of available variables
  • Example usage of the filters