Qsar Python Packages

deeppurpose

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

bayesianflow-for-chem

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

spectrafp

A package to perform fingerprints from spectroscopy datas.

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

qsprpred

A cheminformatics package for training and testing QSAR/QSPR models

orca-descriptors

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

molbokeh

A new python package to visualize molecules in dots hover

pyadaqsar

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

flame

Modeling framework for eTRANSAFE project

toxsmi

Chemical representation learning paper in Digital Discovery

oplra-reg

Mixed Integer Piecewise Regression Algorithm with Regularisation

noiseestimator

Estimate maximum performance bounds based on experimental errors for ML datasets

sterimol

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