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molecular_rectifier

Given an RDKit molecule that does not sanitise, correct it until it does

moleculargnn_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

moleculargraph.jl

Graph-based molecule modeling toolkit for cheminformatics

molecularnodes

Addon and nodes for working with structural biology and molecular data in Blender.

moleculartransformer

molecule-chef

Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)

molecule-electra

Pre-train and evaluate Graph Neural Networks or Transformers on molecules with the ELECTRA method.

molecule-generation

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

molecule-graph-generation

Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch

molecule-slide-generator

Generate images of molecules and their properties for use in presentations and reports

molecule-tda

A framework for using topological data analysis to extract structure/symmetry from scientific systems.

molecule_generator

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

molecule_library_synthesis

Optimizing synthesis plan for molecule libraries focus on minimizing material use

moleculeace

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

moleculenet

Moleculenet.ai Datasets And Splits

molecules

chemical graph theory library for JavaScript

molecules.jl

molecules_dataset_collection

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

molencoder

Molecular AutoEncoder in PyTorch

molfdir

Program for Molecular Fock Dirac calculations

molgan

Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs

molgan-pytorch

Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)

molgpka

The graph-convolutional neural network for pka prediction

molgraph

Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.

molgym

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

molhgcn

A Hypergraph Convolutional Neural Network for Molecular Properties Prediction using Functional Group

molmimic

Predict Host Pathogen Protein Protein Interactions using 3D Fully Convolutional Neural Networks

molpal

active learning for accelerated high-throughput virtual screening

molr

Chemical-Reaction-Aware Molecule Representation Learning