qspr
There are 13 repositories under qspr topic.
CDDLeiden/QSPRpred
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
nanxstats/logd74
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
ecrl/ecnet
QSPR-based machine learning for fuel property prediction
JacksonBurns/fastprop
Fast Molecular Property Prediction with mordredcommunity
Augus1999/bayesian-flow-network-for-chemistry
ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks.
jeffrichardchemistry/pyCheckmol
Application for detecting functional groups of a molecules.
jeffrichardchemistry/SpectraFP
A package to perform fingerprints from spectroscopy datas.
jeffrichardchemistry/molbokeh
A new python package to visualize molecules in dots hover
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.