https://github.com/ale94mleon/parameterize
Molecular force field parametrization tool
Science Score: 23.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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○codemeta.json file
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○.zenodo.json file
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✓DOI references
Found 4 DOI reference(s) in README -
✓Academic publication links
Links to: arxiv.org -
○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (6.8%) to scientific vocabulary
Last synced: 10 months ago
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JSON representation
Repository
Molecular force field parametrization tool
Basic Info
- Host: GitHub
- Owner: ale94mleon
- License: other
- Default Branch: main
- Homepage: https://software.acellera.com/docs/latest/parameterize/
- Size: 7.66 MB
Statistics
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 0
Fork of rubbs14/parameterize
Created over 5 years ago
· Last pushed over 3 years ago
https://github.com/ale94mleon/parameterize/blob/main/
[](https://travis-ci.org/Acellera/parameterize) [](https://lgtm.com/projects/g/Acellera/parameterize/context:python) [](https://anaconda.org/acellera/parameterize) [](https://anaconda.org/acellera/parameterize) # Parameterize ``parameterize`` is a molecular force field parameterization tool. ## Installation ``` conda install -c acellera -c psi4 -c conda-forge parameterize ``` ## Quick start ``` parameterize molecule.mol2 ``` ## Documentation Full documentation: https://software.acellera.com/docs/latest/parameterize/ Tutorial: https://software.acellera.com/docs/latest/parameterize/tutorial.html ## Demo Try **Parameterize** app on [PlayMolecule](https://www.playmolecule.com/parameterize/). ## Citation R. Galvelis, S. Doerr, J. M. Damas, M. J. Harvey, and G. De Fabritiis, *A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning*, J. Chem. Inf. Model. 2019, 59, 8, 3485-3493. DOI: [10.1021/acs.jcim.9b00439](http://dx.doi.org/10.1021/acs.jcim.9b00439). arXiv: [1907.06952](https://arxiv.org/abs/1907.06952)
Owner
- Name: Alejandro Martínez-León
- Login: ale94mleon
- Kind: user
- Location: Germany
- Company: Universität des Saarlandes
- Website: https://alejandro.netlify.app/
- Repositories: 26
- Profile: https://github.com/ale94mleon