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
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
Via pypi
$ pip install spectrafp
Via github
$ 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.ipynbrespectively.
1 maintainer
Metadata
1 maintainer
Release files for SpectraFP 1.2.5
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| SpectraFP-1.2.5.tar.gz | 5.9 MB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| SpectraFP-1.2.5-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 11.8 MB
Release files / SpectraFP-1.2.5.tar.gz
| Download URL | SpectraFP-1.2.5.tar.gz |
|---|---|
| Size | 5.9 MB |
| Tags | Source |
|
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Release files / SpectraFP-1.2.5-py3-none-any.whl
| Download URL | SpectraFP-1.2.5-py3-none-any.whl |
|---|---|
| Size | 5.9 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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No |
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