DARTassembler

v1.0.3

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. For more information about how to use this package see README

Latest version published 24 days ago

License: GPL-3.0

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Package Health Score

63 / 100

security
No known security issues
popularity
Limited
maintenance
Sustainable
community
Limited

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Popularity

Limited

GitHub Stars: 0
Forks: 0
Contributors: 2

Direct Usage Popularity

Based on project statistics from the GitHub repository for the PyPI package DARTassembler, we found that it has been starred ? times.

Security

No known security issues

Security and license risk for latest version

Release Date: Dec 5, 2024
Direct Vulnerabilities: 0
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Indirect Vulnerabilities: 0
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License Risk: 0
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All security vulnerabilities belong to production dependencies of direct and indirect packages.

License

GPL-3.0

Non-Permissive License

We noticed that this project uses a license which requires less permissive conditions such as disclosing the source code, stating changes or redistributing the source under the same license. It is advised to further consult the license terms before use.

Security Policy

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Maintenance

Sustainable

Commit Frequency

Open Issues: 0
Open PR: 0
Last Release: 24 days ago
Last Commit: 24 days ago

Further analysis of the maintenance status of DARTassembler based on released PyPI versions cadence, the repository activity, and other data points determined that its maintenance is Sustainable.

We found that DARTassembler demonstrates a positive version release cadence with at least one new version released in the past 3 months.

As a healthy sign for on-going project maintenance, we found that the GitHub repository had at least 1 pull request or issue interacted with by the community.

Community

Limited

Readme: Yes
Contributing.md: No
Code of Conduct: No
Contributors: 2
Funding: No

This project has seen only 10 or less contributors.

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Package

Python Versions Compatibility: >=3.9

Age: 2 months
Latest Release: 24 days ago
Dependencies: 14 Direct
Versions: 4
Maintainers: 0
Wheels: OS Independent

Readme

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.

DARTassembler dependencies

ase jsonlines networkx numpy openbabel-wheel pandas pysmiles pyyaml rdkit scikit-learn scipy stk sympy tqdm

FAQs

What is DARTassembler?

Simple to use package for building 3D structures of novel transition metal complexes from a large database of ligands e... Visit Snyk Advisor to see a full health score report for DARTassembler, including popularity, security, maintenance & community analysis.

Is DARTassembler popular?

We’re still processing downloads data for the python package DARTassembler. Visit the popularity section on Snyk Advisor to see the full popularity analysis.

Is DARTassembler well maintained?

We found indications that DARTassembler maintenance is sustainable demonstrating some project activity. We saw a total of 2 open source contributors collaborating on the project. See the full package health analysis to learn more about the package maintenance status.

Is DARTassembler safe to use?

The python package DARTassembler was scanned for known vulnerabilities and missing license, and no issues were found. Thus the package was deemed as safe to use. See the full health analysis review.

Last updated on 28 December-2024, at 08:12 (UTC).

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Readme

DART - Directed Assembly of Random Transition metal complexes

Documentation

How to cite DART

Reproducing the DART paper

License

Origin of data

DARTassembler dependencies

FAQs

What is DARTassembler?

Is DARTassembler popular?

Is DARTassembler well maintained?

Is DARTassembler safe to use?

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Source Code

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