Welcome to the Hotspot API’s documentation!

This API is publicly available, it is dependant on the CSD python API - a commercial package. If you are an academic user, it’s likely your institution will have a license. If you are unsure if you have a license or would like to enquire about purchasing one, please contact support@ccdc.cam.ac.uk

Please note, this is an academic project and we would therefore welcome feedback, contributions and collaborations. If you have any queries regarding this package please contact us (pcurran@ccdc.cam.ac.uk)!

NB: We recommend installing on a Linux machine. If this isn’t possible, be aware that only the LIGSITE method will be available for the buriedness calculation.

Contents:

• Introduction
• Installation Notes
  • 1 Install CSDS 2020
  • 2 Install GHECOM
  • 3 Create conda environment
  • 4 Install Hotspots API
• Cookbook Documentation
  • Running a Calculation
  • Tractability Assessment
  • Hotspot-Guided Docking
  • Pharmacophores
• Hotspot Calculation API
• Hotspot IO API
• Result API
• Hotspot Pharmacophore API
• Hotspot Docking API
• Hotspot Utilities API