Pathfinder Utilities

The following command-line scripts and utilities make up the Pathfinder suite for reaction-based enumeration. Click the script or utility name to see its command-line help message.

path_finder

Analyzes a target molecule and generates all possible synthetic routes to it. This is the core Pathfinder route-finding engine.

auto_reaction_enum.py

Performs automated reaction-based enumeration: it generates the synthetic routes to a target molecule, then enumerates products for those routes by sampling from the standard reactant libraries.

combinatorial_synthesis

Enumerates all the products obtained from a defined synthetic route and its reactant libraries.

create_reagent_library.py

Creates a reactant library for enumeration from a SMARTS search. These libraries provide the building blocks that the other Pathfinder scripts draw from.