Example Workflows and Datasets for molli: Molecular Library Toolkit ...
About Molli is a general purpose molecule library generation and handling package written in Python 3.10. This repository is meant to provide supplementary data to support the claims of the publication. We provide code examples for common workflows to showcase molli's functionality, as well as...
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Online Access: | https://dx.doi.org/10.5281/zenodo.10719790 https://zenodo.org/doi/10.5281/zenodo.10719790 |
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ftdatacite:10.5281/zenodo.10719790 2024-04-28T08:35:16+00:00 Example Workflows and Datasets for molli: Molecular Library Toolkit ... Shved, Alexander S. Ocampo, Blake E. Burlova, Elena S. Olen, Casey L. Denmark, Scott E 2024 https://dx.doi.org/10.5281/zenodo.10719790 https://zenodo.org/doi/10.5281/zenodo.10719790 unknown Zenodo https://dx.doi.org/10.5281/zenodo.10719791 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 chemistry cheminformatics python molecular formats conformer dataset article Workflow CreativeWork 2024 ftdatacite https://doi.org/10.5281/zenodo.1071979010.5281/zenodo.10719791 2024-04-02T10:14:41Z About Molli is a general purpose molecule library generation and handling package written in Python 3.10. This repository is meant to provide supplementary data to support the claims of the publication. We provide code examples for common workflows to showcase molli's functionality, as well as several example datasets. These code examples require to have the following: working Python >=3.10 environment molli >=1.0.0 installation (see the repository info below) common python packages that can be installed from PyPI or conda-forge pandas RDKit OpenBabel (optional) quantum electronic structure software to reproduce some of the workflows de-novo: ORCA CREST, XTB molli package can be found here: https://github.com/SEDenmarkLab/molli. Documentation is available here: https://molli.readthedocs.io/en/latest/ Description of the contents: 00-libraries/ Contains files in .mlib and .clib format the binary format developed for storing molecular and conformer libraries, respectively. These files are the results of ... Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology) |
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DataCite Metadata Store (German National Library of Science and Technology) |
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chemistry cheminformatics python molecular formats conformer dataset |
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chemistry cheminformatics python molecular formats conformer dataset Shved, Alexander S. Ocampo, Blake E. Burlova, Elena S. Olen, Casey L. Denmark, Scott E Example Workflows and Datasets for molli: Molecular Library Toolkit ... |
topic_facet |
chemistry cheminformatics python molecular formats conformer dataset |
description |
About Molli is a general purpose molecule library generation and handling package written in Python 3.10. This repository is meant to provide supplementary data to support the claims of the publication. We provide code examples for common workflows to showcase molli's functionality, as well as several example datasets. These code examples require to have the following: working Python >=3.10 environment molli >=1.0.0 installation (see the repository info below) common python packages that can be installed from PyPI or conda-forge pandas RDKit OpenBabel (optional) quantum electronic structure software to reproduce some of the workflows de-novo: ORCA CREST, XTB molli package can be found here: https://github.com/SEDenmarkLab/molli. Documentation is available here: https://molli.readthedocs.io/en/latest/ Description of the contents: 00-libraries/ Contains files in .mlib and .clib format the binary format developed for storing molecular and conformer libraries, respectively. These files are the results of ... |
format |
Article in Journal/Newspaper |
author |
Shved, Alexander S. Ocampo, Blake E. Burlova, Elena S. Olen, Casey L. Denmark, Scott E |
author_facet |
Shved, Alexander S. Ocampo, Blake E. Burlova, Elena S. Olen, Casey L. Denmark, Scott E |
author_sort |
Shved, Alexander S. |
title |
Example Workflows and Datasets for molli: Molecular Library Toolkit ... |
title_short |
Example Workflows and Datasets for molli: Molecular Library Toolkit ... |
title_full |
Example Workflows and Datasets for molli: Molecular Library Toolkit ... |
title_fullStr |
Example Workflows and Datasets for molli: Molecular Library Toolkit ... |
title_full_unstemmed |
Example Workflows and Datasets for molli: Molecular Library Toolkit ... |
title_sort |
example workflows and datasets for molli: molecular library toolkit ... |
publisher |
Zenodo |
publishDate |
2024 |
url |
https://dx.doi.org/10.5281/zenodo.10719790 https://zenodo.org/doi/10.5281/zenodo.10719790 |
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Orca |
genre_facet |
Orca |
op_relation |
https://dx.doi.org/10.5281/zenodo.10719791 |
op_rights |
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 |
op_doi |
https://doi.org/10.5281/zenodo.1071979010.5281/zenodo.10719791 |
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1797567416181456896 |