OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
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Updated
Nov 26, 2023 - Python
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Modeling framework for eTRANSAFE project
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Automated QSAR based on multiple small molecule descriptors
Calculate Sterimol Parameters from Sructure Input/Output Files
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Secure multiparty computation for privacy-preserving drug discovery
Application for detecting functional groups of a molecules.
Code for "Enhance Information Propagation for Graph Neural Network by Heterogeneous Aggregations"
Allows to visualize and analyze if the molecules of the test set and of an external set are contained in the convex hull defined by the molecules of the training set.
Data and code for training machine learning regression models on ALK-5 pIC50 data.
Fully working version
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
Wrapper to leverage cheminformatics tasks within scikit-learn workflows
QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.
QSAR models and data used for MAO-A and MAO-B virtual screening.
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