grisonifr Goto Github PK

adrtarget

Machine learning guided association of adverse drug reactions with in vitro off-target pharmacology

automated-qsar-framework

Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software

awesome-ml-courses

Awesome free machine learning and AI courses with video lectures.

beer-data

bimodal

Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).

bmf_qsar

Biomagnification Prediction project

cats2d

rdkit_cats2d

condalab

MATLAB utility to switch between Anaconda environments

de_novo_design_rnn

Code for "De novo molecular design with chemical language models"

doi2bib

get the bibtex string given a doi

fcd

Fréchet ChemNet Distance: A quality measure for generative models for molecules

interpretability-literature

isc2021_qsar

Materials for the International School of Chemometrics 2021

modlamp

Python package for peptide sequence generation, peptide descriptor calculation and sequence analysis.

pytorch-transformer

A PyTorch implementation of the Transformer model from "Attention Is All You Need".

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

scaffold_hopping_whales

Code to perform scaffold hopping and virtual screening using WHALES descriptors.

solubility

An implementation of Delaney's ESOL method using the RDKit

uncertainty-deep-learning

virtual_libraries

This is the supporting code for the paper «Generating customized compound libraries for drug discovery with machine intelligence».

whales_descriptors

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors