FFF_Workshop

This repository contains the information and workshop materials for an in-person Fast Forward Fragments (FFF) crash course hosted by @mwinokan at Diamond Light Source on November 10th-11th at Diamond Light Source.

Prerequisites

• DLS CAS / FedID login
• Github account

Documentation

The workshop and it's documentation is split into four sessions of increasing software difficulty.

Session A: Introductions

0. Intro presentation (Max)
1. Fragalysis and Jupyter Notebooks
2. Git(hub) and terminal
3. Project setup and HIPPO introduction
4. Sets and interactions
5. Algorithmic fragment merging
6. Placing compounds
7. Scaffolds, clustering, and rdkit
8. Selecting compounds and Fragalysis Upload

Session B: Reactions, quotes, and basic sampling

1. Working with the Enamine in-stock database and quotes
2. Optimising a selection of Catalogue compounds