180 Open source projects that are alternatives of or similar to molecular-VAE

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

Web Interface for ChEMBL @ EMBL-EBI

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

Python for chemoinformatics

A Chemical Knowledge Graph of What is Common in the World.

organic chemistry reaction prediction using NMT with Attention

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Keras implementations of three language models: character-level RNN, word-level RNN and Sentence VAE (Bowman, Vilnis et al 2016).

Molecule Validation and Standardization

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

Deep Reinforcement Learning for de-novo Drug Design

chemical graph theory library for JavaScript

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

[CVPR 2021 Oral] Official PyTorch implementation of Soft-IntroVAE from the paper "Soft-IntroVAE: Analyzing and Improving Introspective Variational Autoencoders"

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

DeepGTT: Learning Travel Time Distributions with Deep Generative Model

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Official PyTorch implementation of "Deep State Space Models for Nonlinear System Identification", 2020.

The Chemistry Development Kit

Library implementing state-of-the-art Concept-based and Disentanglement Learning methods for Explainable AI

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

Open Drug Discovery Toolkit

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

A library to interface molecules and machine learning.

IUPAC SMILES+ Specification

Python wrapper for the PubChem PUG REST API.

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

Python for chemoinformatics

Unifying Variational Autoencoder (VAE) implementations in Pytorch (NeurIPS 2022)

A tool for retrosynthetic planning

Assessing Generative Models via Precision and Recall (official repository)

Library for reading and writing chemistry files

Playing with MNIST. Machine Learning. Generative Models.

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

Implementation of a convolutional Variational-Autoencoder model in pytorch.

The official sources for the RDKit library

No description or website provided.

Robust, flexible and resource-efficient pipelines using Go and the commandline

Keras implementation of a Variational Auto Encoder with a Concrete Latent Distribution

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

A curated list of Cheminformatics libraries and software.

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

IPCCC 2018: Robust and Unsupervised KPI Anomaly Detection Based on Conditional Variational Autoencoder

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

Python package for graph neural networks in chemistry and biology

A curated list of resources for machine learning for small-molecule drug discovery

Code accompanying ISMIR'19 paper titled "Learning to Traverse Latent Spaces for Musical Score Inpaintning"

⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit-pypi

A deep learning framework for molecular docking

Official Python client for accessing ChEMBL API.

A graph-based deep learning framework for life science

The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)

An integrated negative design python library for desirable HTS/VS database design

Molecular dynamics simulation software

A Javascript cheminformatics toolkit.

Graph-based molecule modeling toolkit for cheminformatics

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

Tensorflow implementation of adversarial auto-encoder for MNIST

Universal cheminformatics libraries, utilities and database search tools