Welcome to ChemIcal DatasEt comparatoR (CIDER)’s documentation!

ChemIcal DatasEt comparatoR (CIDER) is a Python package and ready-to-use Jupyter Notebook workflow which primarily utilizes RDKit to compare two or more chemical structure datasets (SD files) in different aspects, e.g. size, overlap, molecular descriptor distributions, chemical space clustering, etc., most of which can be visually inspected in the notebook.

For comments, bug reports or feature ideas, please use github issues.

Installation

Install CIDER in the command line using pip:

$ pip install cider-chem

Contents:

• CIDER
  • CIDER package
• Exemplary workflow of CIDER
  • Setup
  • Class variables
  • Data import and inspection
  • Overview dataset size
  • Overview molecules (visualization of molecules)
  • Get Database ID
  • Get Chemical Identifier
  • Testing for duplicates
  • Comparison of molecules and visualization
  • Get Descriptor
  • Get descriptor value with database ID
  • Descriptor binning and visualization
  • Lipinski Rules of 5 with visualization
  • Scaffold analysis
  • Chemical Space Visualization
  • Export

Indices and tables

• Index

• Module Index

• Search Page