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molecule-toxicity-prediction

molecule-toxicity-prediction-1

Detecting Tox-Alerts inducing toxicity in molecules using Explainable AI

molecule-toxicity-prediction-2

ML project to predict if a molecule is toxic or not

molecule-vae

Generate Novel Molecules and Predict Their Chemical Properties by Varitional Autoencoder

molecule-vae-aae

This repo contains code for molecule variational auto-encoder and adversarial auto-encoder

molecule_feature_predict

convert molecular structure into different representations and predict IE&EA

molecule_feature_prediction

The code is to transform molecules into features and do electron affinity(EA)/ionization energy(IE) prediction

molecule_generating_rnn

An RNN trained on a dataset of molecular SMILES to generate novel molecules.

molecule_generation

molecule_generation-1

molecule_generation-2

molecule_generation_using_ga

molecule_generation_vae

molecule_generator

Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)

molecule_image_to_smiles

convert molecule images to smiles(like osra)via ImageCaption.pytorch models

molecule_library_synthesis

Optimizing synthesis plan for molecule libraries focus on minimizing material use

moleculegen

Molecule generation code, related to OMG, but using a slightly different algorithm

moleculegen-ml

Generate novel molecules using neural language models

moleculegeneration

moleculegeneration_by_gan

3d molecule generation by GAN

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

moleculemo

Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting

moleculenet

Moleculenet.ai Datasets And Splits

moleculer-image-to-smiles

molecules

Molecule generation with deep learning

molecules-1

Common molecule fragments for visualization in Avogadro

molecules-enumerate

molecules_dataset_collection

Collection of data sets of molecules for a validation of properties inference

moleculesolubility

ML to predict solubility from chemical structure

moleculex