Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
☆328Jan 4, 2024Updated 2 years ago
Alternatives and similar repositories for molecule-generation
Users that are interested in molecule-generation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆438Jun 28, 2022Updated 4 years ago
- Benchmarks for generative chemistry☆524Feb 11, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated 3 weeks ago
- Graph neural networks for molecular design.☆381Mar 11, 2023Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- 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.
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆211Feb 15, 2025Updated last year
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆977Jul 8, 2024Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆237Jun 22, 2026Updated last week
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- ☆375May 24, 2025Updated last year
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months 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.
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 2 months ago
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆376Sep 18, 2025Updated 9 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆249Apr 13, 2023Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 2 months ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆797Jun 22, 2026Updated last week
- scikit-learn classes for molecular vectorization using RDKit☆205Nov 2, 2025Updated 7 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- CReM: chemically reasonable mutations framework☆276Jun 17, 2026Updated last week
- ☆292Feb 11, 2026Updated 4 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆852May 17, 2025Updated last year
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆561Dec 1, 2022Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆514Jun 25, 2025Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆406Nov 16, 2023Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆198Jan 27, 2022Updated 4 years ago
- ☆232May 23, 2024Updated 2 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆16Oct 26, 2022Updated 3 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.
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆71Nov 6, 2025Updated 7 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,395Jun 12, 2026Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆193Jun 13, 2026Updated 2 weeks ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated 2 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,026Jun 22, 2026Updated last week