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cresset_​examples

This directory contains 21 workflows.

IconCreate an Activity Atlas model using Forge Build 

Create an Activity Atlas model

IconDock ligands and calculate electrostatic complementarity using pyflare 

Docks ligands to a protein and calculates the ligands electrostatic complementarity score

IconGenerate a Spark database 

IconGenerate a Spark reagent database 

Generate a Spark reagent database. Acids/acid chlorides, delete the -COOH

IconGenerate conformations for a set of molecules using XedeX 

Generate conformations for a set of molecules

IconMinimise a set of molecules inside a protein using XedMin 

Minimise a set of molecules inside a protein

IconPrepares proteins using pyflare 

IconR-group replacement using Spark 

IconReplace a section of a molecule using Spark 

IconView disparity matrix and hierarchical clustering in 3D using Activity Miner 

View the similarity and disparity matrix for a set of molecules