ML-guided visual inspection for molecular docking
☆21Jun 3, 2025Updated last year
Alternatives and similar repositories for autoparty
Users that are interested in autoparty are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆26Aug 18, 2025Updated 10 months ago
- ☆13Apr 4, 2025Updated last year
- ☆20Jul 3, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆55Jan 15, 2026Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆11Sep 2, 2024Updated last year
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated last month
- ☆19Sep 14, 2022Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ☆13Jul 5, 2024Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated 3 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆14May 15, 2024Updated 2 years ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 4 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- ☆35Jun 17, 2026Updated 2 weeks ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Fully automated high-throughput MD pipeline☆99Mar 11, 2026Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31Jun 17, 2026Updated 2 weeks ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 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.
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆18Jun 14, 2024Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- BitBIRCH clustering algorithm☆130Oct 21, 2025Updated 8 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor …☆23Feb 20, 2025Updated last year
- A fragment-based molecular assembly toolkit☆47Jun 11, 2026Updated 2 weeks ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated 3 weeks ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆101Feb 24, 2025Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆57Apr 20, 2026Updated 2 months ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆12Aug 28, 2023Updated 2 years ago
- Language models for drug discovery using torchrl☆117Apr 12, 2026Updated 2 months ago
- A potential solution to the early-stage small molecule hit identification☆16May 28, 2026Updated last month
- ☆100Aug 23, 2024Updated last year