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.

chemdatacheck

Quality checks for molecular datasets: integrity, duplicates, split leakage, ML readiness, and chemical space.

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 tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

orca-descriptors

A python library to use ORCA for calculating QSAR quantum-chemistry descriptors with simple API

pyadaqsar

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

molbokeh

A new python package to visualize molecules in dots hover

mlmolprop

Machine learning and cheminformatics toolkit for molecular modeling.

flame

Modeling framework for eTRANSAFE project

qsarmodelingpy-gui

A white-box tool for building QSAR models. Free and open-source.

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

Calculate Sterimol Parameters from Sructure Input/Output Files