SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries
☆18Feb 12, 2026Updated 8 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:
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- ☆13Nov 26, 2024Updated last year
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- 2025 RDKit UGM☆30Sep 10, 2026Updated last month
- ☆37Feb 20, 2026Updated 8 months ago
- 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.
- Scripts for protonating proteins and ligands☆19Sep 21, 2026Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- Repository for the 2026 RDKit UGM☆26Sep 11, 2026Updated last month
- ☆13Apr 15, 2024Updated 2 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 7 months ago
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated 2 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆124Oct 21, 2026Updated 2 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated 2 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.
- ☆14Nov 11, 2024Updated last year
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆31May 13, 2026Updated 5 months ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Oct 8, 2026Updated 3 weeks ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆59Jun 29, 2026Updated 4 months ago
- ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design☆65Oct 23, 2026Updated 2 weeks ago
- Simple, lightweight package for genetic algorithms on molecules☆71Nov 3, 2024Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated last year
- 🧬 A Genetic Algorithm for Navigating Synthesizable Molecular Spaces (ICLR 2026)☆16Apr 1, 2026Updated 7 months ago
- ☆54Jan 17, 2026Updated 9 months ago
- 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.
- ☆15Apr 30, 2025Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Mordred port in cpp☆59Aug 26, 2026Updated 2 months ago
- ☆10Jul 2, 2021Updated 5 years ago
- ☆79Jun 22, 2024Updated 2 years ago
- Generates and scores synthetically tractable elaborations from fragment screens☆45Oct 14, 2026Updated 3 weeks ago
- ☆28Oct 31, 2022Updated 4 years ago
- Fast, memory-efficient Butina clustering and dataset splitting for chemical fingerprints☆12Jun 4, 2026Updated 5 months ago
- ☆25Jul 20, 2026Updated 3 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.
- BitBIRCH clustering algorithm☆134Oct 21, 2025Updated last year
- ☆13Oct 6, 2024Updated 2 years ago
- ANNalog package☆28Aug 27, 2026Updated 2 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆98Mar 31, 2026Updated 7 months ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆29Apr 25, 2026Updated 6 months ago
- ☆18Jul 7, 2024Updated 2 years ago