Welcome to DescMAP’s documentation!

Getting Started

• Automated Descriptor Selection, Volcano Curve Generation, and Active Site Determination Using the DescMAP Software

User documentation

• Introduction
• Installation
• Overview

API Reference

• descmap.selection
  • get_best_combination()
  • get_combination_score()
  • get_component_number()
  • get_lsr_results()
  • write_lsr_results()
• descmap.setup
  • initialize_bep_species()
  • initialize_chemkin_reactions()
  • initialize_extended_lsr_species()
  • initialize_ga_species()
  • initialize_interactions()
  • initialize_lsr_species()
  • initialize_nasa_species()
  • initialize_reactions()
  • initialize_references()
  • initialize_shomate_species()
• descmap.sampling
  • DescPoint
  • get_lhs_map()
  • get_linspace_map()
  • sampling_map
• descmap.job
  • get_descriptors_shape()
  • get_tot_job_num()
  • submit_job()
• descmap.io
  • organize_excel_inputs()
  • write_out_file()
• descmap.errors
  • raise_invalid_sampling_method()
• descmap.analysis
  • openMKM
  • Chemkin
  • Plot

ETC

• Acknowledgements
• About the Authors

Useful Links

• View Source Code (GitHub)
• Report an Issue

Indices and tables

• Index

• Module Index

• Search Page