cresset_​examples

Create an Activity Atlas model using Forge Build 

Create an Activity Atlas model

Dock ligands and calculate electrostatic complementarity using pyflare 

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

Generate a Spark database 

Generate a Spark reagent database 

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

Generate conformations for a set of molecules using XedeX 

Generate conformations for a set of molecules

Minimise a set of molecules inside a protein using XedMin 

Minimise a set of molecules inside a protein

Prepares proteins using pyflare 

R-group replacement using Spark 

Replace a section of a molecule using Spark 

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

View the similarity and disparity matrix for a set of molecules