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cthoyt
chembl-downloader

Write reproducible code for getting and processing ChEMBL

4K 91 14
barahona-research-group
ramanspy

RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

3K 183 32
BiRG
pyopls

A Python 3 implementation of orthogonal projection to latent structures

2K 65 20
DTUComputeStatisticsAndDataAnalysis
mbpls

(Multiblock) Partial Least Squares Regression for Python

1K 33 8
ALebrun-108
boxsers

Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).

780 76 15
chandrasekarnarayana
foodspec

Gold-standard Raman and FTIR spectroscopy toolkit for food science.

724 1 0
Gscorreia89
pychemometrics

pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets

590 40 15
olivertomic
hoggorm

Package for explorative multivariate statistics

498 80 25
B-Analytics
diplslib

Python implementation of domain-invariant partial least squares regression (di-PLS)

392 23 13
maruedt
chemometrics

package for chemometric data analysis

278 39 6
dijsilva
preprocspectra

An lib with a set of tools that can be used in chemometrics analysis

240 5 2
jeffrichardchemistry
molbokeh

A new python package to visualize molecules in dots hover

185 13 1
habeeb3579
spectoprep

A comprehensive spectral preprocessing toolkit for chemometrics

100 1 0
HaasCP
mocca

Deprecated open-source Python project to analyze HPLC–DAD raw data.

98 42 11
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