/Paper-AssemblyTreeOfLife

Code associated with the paper "Exploring and Mapping Chemical Space with Molecular Assembly Trees"

Primary LanguageC

There are the codes and relevant data associated with the paper:

Exploring and Mapping Chemical Space with Molecular Assembly Trees, by Yu Liu, Cole Mathis, Michał Dariusz Bajczyk, Stuart Marshall, Liam Wilbraham, Leroy Cronin

This repository includes:

  1. The Monte Carlo algorithm to calculate the shortest assembly pathways for a single molecule: the excutable file (in AssemblyMC.zip) and the C++ source codes (in AssemblyMC_cpp_sc.zip);
  2. The Monte Carlo algorithm to calculate the assembly tree for a group of molecules: the excutable file (in TreeMC.zip) and the C++ source codes (in TreeMC_cpp_sc.zip);
  3. The python scripts (and the relevant data) of the Reassembler approach that we used to generate the opiate-like compunds in the paper (in GenMols.zip).

  • To execute the programs, download the zip files and follow the instructures in the paper.

  • To compile the source code by yourself, use Visual Studio 2019 or above. Double click .sln and compile.