Research repository for diffusion based structure based drug design
☆30Mar 12, 2025Updated last year
Alternatives and similar repositories for e3moldiffusion
Users that are interested in e3moldiffusion are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Feb 20, 2025Updated last year
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated 11 months ago
- An atlas of CRISPR-Cas systems from systematic genome mining☆30Aug 5, 2025Updated 11 months ago
- ☆75Nov 7, 2025Updated 7 months ago
- ESM-driven Pocket Cross Similarity☆17Aug 11, 2025Updated 10 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆13Apr 15, 2024Updated 2 years ago
- ☆76Feb 17, 2026Updated 4 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆70Jun 17, 2026Updated 2 weeks ago
- ☆47Jul 13, 2025Updated 11 months ago
- ☆24May 18, 2026Updated last month
- ☆17May 25, 2025Updated last year
- [CVPR 26] MarkushGrapher-2: End-to-end Multimodal Recognition of Chemical Structures☆67May 29, 2026Updated last month
- 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.
- Benchmarking deep learning models generating molecules in 3D☆18Apr 12, 2025Updated last year
- An accurate and universal protein-small molecule batch docking solution using Autodock Vina☆16Nov 20, 2024Updated last year
- ☆12Oct 14, 2023Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 3 years ago
- ☆23Oct 2, 2024Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- Finding patch of conserved amino acid sites in 3D structure☆14Apr 13, 2025Updated last year
- Operating System☆10Jun 14, 2025Updated last year
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 4 years ago
- ☆10Apr 20, 2022Updated 4 years ago
- A Python toolbox to work with molecular similarity☆44Sep 9, 2025Updated 9 months ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- SearXNG Docker Deployment☆22Jun 28, 2024Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆95Jul 23, 2024Updated last year
- Apply fine-tuning and transfer learning for regression to ChemBERTa, a BERT-like model applied to chemical SMILES data.☆19Jan 12, 2024Updated 2 years ago
- add game porting tools 1.02beta patch into crossover☆11Sep 3, 2023Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆90Jun 26, 2026Updated last week
- POC script to check if 2 people are chatting to each other on WhatsApp☆22Aug 8, 2024Updated last year
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆58Mar 30, 2026Updated 3 months ago
- Modular Genome Assembly, Annotation and Assessment Pipeline☆21Mar 16, 2026Updated 3 months ago
- ☆69Mar 16, 2025Updated last year
- Python Modeling Interface☆14Jun 18, 2026Updated 2 weeks ago
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)☆14Aug 29, 2024Updated last year