DARTassembler 1.0.2

Simple to use package for building 3D structures of novel transition metal complexes from a large database of ligands extracted from the Cambridge Structural Database.

DART - Directed Assembly of Random Transition metal complexes

Welcome to the DART platform, a cutting-edge suite of tools for the generation and exploration of mono-metallic transition metal complexes! Developed by the CCEM group at Trinity College Dublin, DART is engineered to facilitate the design and analysis of molecular complexes for chemistry research.

DART integrates a collection of modules, each serving a unique function in the assembly process:

• MetaLig : Explore the comprehensive MetaLig database with 41,018 ligands extracted from the Cambridge Structural Database, complete with high-quality formal charge assignments.

• Assembler : Assemble novel transition metal complexes in a matter of seconds, guided by a simple configuration file for precise control over the resulting structures.

• Ligand Filters : Tailor assembled ligands to your research needs with a wide range of chemical and data-driven filters.

Using DART is simple. After download, just run the DART assembler and start generating complexes by executing the following command in your terminal:

DARTassembler assembler --path assembly_input.yml

Documentation

The documentation of DART under https://dartassembler.readthedocs.io will show you how to install and use DART.

How to cite DART

Please cite our paper.

Reproducing the DART paper

The documentation contains a section about the Pd/Ni cross coupling example that was used in the paper. It will show you how to reproduce the results of the paper.

License

DART is subject to the GPL-3.0-or-later license. See LICENSE for more information.

Origin of data

We are grateful to the providers of the Cambridge Structural Database, which is the source of all ligands in the ligand database.