qsar topic

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

kexinhuang12345

Deep Reinforcement Learning for de-novo Drug Design

isayev

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Mariewelt

An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.

dosorio

The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.

martin-sicho

Calculate Sterimol Parameters from Sructure Input/Output Files

patonlab

Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

patonlab

MolEnc: a molecular encoder using rdkit and OCaml.

UnixJunkie

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

ml-jku

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

jeffrichardchemistry