Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé and Djork-Arné Clevert
☆82Apr 13, 2021Updated 5 years ago
Alternatives and similar repositories for mso
Users that are interested in mso are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆248Apr 13, 2023Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Benchmarks for generative chemistry☆521Feb 11, 2024Updated 2 years ago
- A peptide string building for expanding chemical dataset combinations.☆12Dec 8, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- ☆373May 24, 2025Updated last year
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆190Dec 5, 2025Updated 5 months ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆81Jul 17, 2023Updated 2 years ago
- CReM: chemically reasonable mutations framework☆270Mar 17, 2026Updated 2 months ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆144Feb 16, 2024Updated 2 years ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆323Jan 4, 2024Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 6 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207May 12, 2026Updated 2 weeks ago
- active learning for accelerated high-throughput virtual screening☆206Jun 15, 2024Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆98Feb 16, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆286Jan 25, 2026Updated 4 months ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 7 months ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆119Oct 31, 2023Updated 2 years ago
- ☆28Sep 30, 2022Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- ☆42Nov 10, 2020Updated 5 years ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month