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molecule_one_batch_api

Python interface for the molecule.one chemical synthesis api

molecule_structure_generation

molegular

Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards

molenc

MolEnc: a molecular encoder using rdkit and OCaml.

molencoder

Molecular AutoEncoder in PyTorch

molevol

Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"

molexplorer

A lightweight visualization tool for molecules and their properties

molfinder

molfinder-v0

MolFinder for molecule optimization

molforge

molfunc

fast functionalisation of molecules

molgan

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

molgan-1

AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules

molgct

molgen

Molecule SMILES generation with GAN and Reinforcement Learning (Training Language GAN from scratch)

molgen-1

in-silico generation of molecules using fragments

molgen-2

Deep Molecule Generation

molgen-3

molgen-4

SMILES-based molecular generator (implementation of seq2seq/attention)

molgen-5

molgen-6

molgen-7

Researching improved ways of generating new molecules with machine learning

molgen-molecularrnn

molgen3d

Molecular Generation in 3D

molgpka

The graph-convolutional neural network for pka prediction

molgpt

molgrad

Supporting code for doi 10.1021/acs.jcim.0c01344

molgym

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

molhash

Create molecular hashes

molhighlighter

Multicolored substructure highlights made easy