SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries
☆18Feb 12, 2026Updated 6 months ago
Alternatives and similar repositories for SpaceHASTEN
Users that are interested in SpaceHASTEN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Nov 26, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Jul 24, 2026Updated 3 weeks ago
- 2025 RDKit UGM☆30Oct 27, 2025Updated 9 months ago
- ☆40Feb 20, 2026Updated 5 months ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 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.
- ☆54Jan 17, 2026Updated 7 months ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 4 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆34Jun 29, 2026Updated last month
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- BitBIRCH clustering algorithm☆131Oct 21, 2025Updated 9 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Repository for Q and Q-FEP modules☆27Updated this week
- 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.
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆29May 13, 2026Updated 3 months ago
- Simple, lightweight package for genetic algorithms on molecules☆69Nov 3, 2024Updated last year
- Mordred port in cpp☆57Feb 27, 2025Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆69Aug 12, 2026Updated last week
- ANNalog package☆24Jul 12, 2026Updated last month
- ☆82Feb 17, 2026Updated 6 months ago
- ☆13Oct 6, 2024Updated last year
- ☆15Apr 30, 2025Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆28Nov 7, 2025Updated 9 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.
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated 11 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- ☆60May 9, 2025Updated last year
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated last month
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 9 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 7 months ago
- ☆24Jul 20, 2026Updated 3 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆59Jul 5, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆95Mar 31, 2026Updated 4 months ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆28Apr 25, 2026Updated 3 months ago
- MCP server that enables language models to interact with RDKit through natural language☆42May 4, 2026Updated 3 months ago
- Rust wrapper for the RDKit using CFFI☆16Jul 17, 2026Updated last month
- ☆28Jun 30, 2026Updated last month
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated 2 months ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆127Updated this week