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Qsar Python Packages

Python packages with the GitHub topic qsar. Sorted by relevance, with stars and monthly downloads.
kexinhuang12345
deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

3K 1K 303
Augus1999
bayesianflow-for-chem

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.

2K 28 5
jeffrichardchemistry
spectrafp

A package to perform fingerprints from spectroscopy datas.

912 7 3
kamilpytlak
moleculapy

A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures

559 1 1
CDDLeiden
qsprpred

A cheminformatics package for training and testing QSAR/QSPR models

332 87 17
MassonNN
orca-descriptors

A Python library for automatic calculation of quantum chemical descriptors for QSAR analysis using ORCA quantum chemistry software

253 0 0
jeffrichardchemistry
molbokeh

A new python package to visualize molecules in dots hover

234 13 1
jeffrichardchemistry
pyadaqsar

A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.

230 27 10
phi-grib
flame

Modeling framework for eTRANSAFE project

209 13 11
PaccMann
toxsmi

Chemical representation learning paper in Digital Discovery

91 63 15
KISysBio
oplra-reg

Mixed Integer Piecewise Regression Algorithm with Regularisation

84 5 0
d-cru
noiseestimator

Estimate maximum performance bounds based on experimental errors for ML datasets

72 2 1
bobbypaton
sterimol

A Command-Line Tool to Calculate Sterimol Parameters from Sructure Input/Output Files

51 26 8
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