Metadata-Version: 2.1
Name: DARTassembler
Version: 1.0.3
Summary: 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.
Home-page: https://github.com/CCEMGroupTCD/DARTassembler
Author: Timo Sommer, Cian Clarke, Felix Kleuker
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase
Requires-Dist: jsonlines
Requires-Dist: networkx
Requires-Dist: numpy
Requires-Dist: openbabel-wheel
Requires-Dist: pandas
Requires-Dist: pyyaml
Requires-Dist: rdkit
Requires-Dist: scipy
Requires-Dist: scikit-learn
Requires-Dist: stk
Requires-Dist: sympy
Requires-Dist: tqdm
Requires-Dist: pysmiles


# 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](https://dartassembler.readthedocs.io) will show you how to install and use DART.

## How to cite DART
Please cite [our paper](https://chemrxiv.org/engage/chemrxiv/article-details/6717eb4e83f22e4214d2b98b).

## 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](https://www.ccdc.cam.ac.uk/structures/), which is the source of all ligands in the ligand database.

