DARTassembler 1.1.0

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 exploration of coordination chemistry! Developed by the CCEM group at Trinity College Dublin in Ireland & CIC energiGUNE in Spain, DART is designed as an accessible and simple-to-use software to generate transition metal complexes based on ligands from decades of crystallographic data.

DART integrates a collection of several modules:

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

• Assembler : Assemble novel transition metal complexes in seconds from 22 different ligand coordination archetypes, supporting even haptic and multi-metallic systems.

• LigandFilters : Assemble complexes with exactly defined sub-structures by applying advanced ligand filters for each binding site.

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 --input assembler.yml

Documentation and Examples

The documentation of DART under https://dartassembler.readthedocs.io will show you how to install and use DART. It contains a quickstart guide and an advanced example, walking you through the main features of DART:

• Browse and search 41,018 ligands in the MetaLig ligand database.
• Assemble arbitrary transition metal complexes from 22 different ligand coordination archetypes.
• Use advanced ligand filters to select ligands with specific sub-structures at each binding site.
• Generate multi-metallic complexes.
• Assemble complexes with haptic ligands.

How to cite DART

Please cite our paper.

License

DART is subject to the MIT 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.