[](https://zenodo.org/badge/latestdoi/363234585)
# Publication
This is the official repository for the article entitled: "SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications" published in the journal Physical Chemistry Chemical Physics (PCCP).
DOI: [https://doi.org/10.1039/D3CP00734K](https://doi.org/10.1039/D3CP00734K)
### How to cite
**Bibtex**:
```
@article{dias2023spectrafp,
title={SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications},
author={Dias-Silva, Jefferson R and Oliveira, Vitor M and Sanches-Neto, Fl{\'a}vio O and Wilhelms, Renan Z and J{\'u}nior, Luiz HK Queiroz},
journal={Physical Chemistry Chemical Physics},
volume={25},
number={27},
pages={18038--18047},
year={2023},
publisher={Royal Society of Chemistry}
}
```
**Text**:
```
Dias-Silva, Jefferson R., et al. "SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications." Physical Chemistry Chemical Physics 25.27 (2023): 18038-18047.
```
```
Dias-Silva, J. R., Oliveira, V. M., Sanches-Neto, F. O., Wilhelms, R. Z., & Júnior, L. H. Q. (2023). SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications. Physical Chemistry Chemical Physics, 25(27), 18038-18047.
```
```
DIAS-SILVA, Jefferson R., et al. SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications. Physical Chemistry Chemical Physics, 2023, 25.27: 18038-18047.
```
# SpectraFP
SpectraFP is a package to perform fingerprints from spectroscopy datas. The goal is to transform a list of spectroscopy signals - such as nmr and infrared - into a binary vector of zeros and ones. One means that there is a sign and zero absence.
## Install
<b>Via pypi</b>
```
$ pip install spectrafp
```
<b>Via github</b>
```
$ git clone https://github.com/jeffrichardchemistry/SpectraFP
$ cd SpectraFP
$ python3 setup.py install
```
# Tutorials
Tutorials on how to use this package as well as loading the databases are available in the jupyter-notebook file in `example/how_to_use.ipynb` and `Reading pickle data.ipynb`respectively.
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"description": "[](https://zenodo.org/badge/latestdoi/363234585)\n\n# Publication\n\nThis is the official repository for the article entitled: \"SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications\" published in the journal Physical Chemistry Chemical Physics (PCCP).\n\nDOI: [https://doi.org/10.1039/D3CP00734K](https://doi.org/10.1039/D3CP00734K)\n\n### How to cite\n**Bibtex**:\n```\n@article{dias2023spectrafp,\n title={SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications},\n author={Dias-Silva, Jefferson R and Oliveira, Vitor M and Sanches-Neto, Fl{\\'a}vio O and Wilhelms, Renan Z and J{\\'u}nior, Luiz HK Queiroz},\n journal={Physical Chemistry Chemical Physics},\n volume={25},\n number={27},\n pages={18038--18047},\n year={2023},\n publisher={Royal Society of Chemistry}\n}\n```\n**Text**:\n```\nDias-Silva, Jefferson R., et al. \"SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications.\" Physical Chemistry Chemical Physics 25.27 (2023): 18038-18047.\n```\n```\nDias-Silva, J. R., Oliveira, V. M., Sanches-Neto, F. O., Wilhelms, R. Z., & J\u00fanior, L. H. Q. (2023). SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications. Physical Chemistry Chemical Physics, 25(27), 18038-18047.\n```\n```\nDIAS-SILVA, Jefferson R., et al. SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications. Physical Chemistry Chemical Physics, 2023, 25.27: 18038-18047.\n``` \n\n# SpectraFP\nSpectraFP is a package to perform fingerprints from spectroscopy datas. The goal is to transform a list of spectroscopy signals - such as nmr and infrared - into a binary vector of zeros and ones. One means that there is a sign and zero absence.\n\n## Install\n<b>Via pypi</b>\n```\n$ pip install spectrafp\n```\n\n<b>Via github</b>\n```\n$ git clone https://github.com/jeffrichardchemistry/SpectraFP\n$ cd SpectraFP\n$ python3 setup.py install\n```\n\n# Tutorials\nTutorials on how to use this package as well as loading the databases are available in the jupyter-notebook file in `example/how_to_use.ipynb` and `Reading pickle data.ipynb`respectively.\n",
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