qspr
There are 13 repositories under qspr topic.
CDDLeiden/QSPRpred
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
Augus1999/bayesian-flow-network-for-chemistry
ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.
nanxstats/logd74
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
JacksonBurns/fastprop
Fast Molecular Property Prediction with mordredcommunity
ecrl/ecnet
QSPR-based machine learning for fuel property prediction
jeffrichardchemistry/molbokeh
A new python package to visualize molecules in dots hover
jeffrichardchemistry/pyCheckmol
Application for detecting functional groups of a molecules.
jeffrichardchemistry/SpectraFP
A package to perform fingerprints from spectroscopy datas.
stevevista/qshell
demo electron-desktop
swetox/KNIME-TK-workflows
KNIME cohesive workflows
swetox/KNIME-workflows
Workflows for prediction of inhalation toxicokinetics from chemical structure including the individual steps in the training and optimization of QSPR models, model selection and prediction of partition coefficients, applicability domain and toxicokinetics profile.
Andrewww88-Bykov/BGprediction_1
Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.