substructure search in large combinatorial spaces using openchemlib
☆23Nov 4, 2026Updated this week
Alternatives and similar repositories for openchemlib-hyperspace
Users that are interested in openchemlib-hyperspace are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆15Nov 27, 2023Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆13Jun 15, 2019Updated 7 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years 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.
- ☆16Apr 16, 2024Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Open source Java-based chemistry library☆136Updated this week
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 3 years ago
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 8 months ago
- ☆30Aug 1, 2026Updated 3 months ago
- 🚚 AutoTx 🪄 - a smart background file transfer service for Windows.☆32Oct 22, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆12Jul 5, 2024Updated 2 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 3 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- Code associated with the paper "Exploring and Mapping Chemical Space with Molecular Assembly Trees"☆25Sep 29, 2021Updated 5 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆65Aug 2, 2024Updated 2 years ago
- Source code of MOLLEO☆58Sep 5, 2026Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Refined and extended version of ChemTS☆125Jul 30, 2026Updated 3 months ago
- A Sequence Generation Model for Reaction Diagram Parsing☆30Jun 30, 2025Updated last year
- ☆14Oct 9, 2024Updated 2 years ago
- ☆13Nov 15, 2020Updated 5 years ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated last month
- ☆10Jul 30, 2025Updated last year
- ☆24Jul 27, 2021Updated 5 years ago
- GridVar is a jQuery plugin that visualizes multi-dimensional datasets as layers organized in a row-column format.☆14Feb 21, 2014Updated 12 years ago
- mordred web interface☆17Dec 9, 2022Updated 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.
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- ☆58Mar 14, 2024Updated 2 years ago
- ☆24Jul 25, 2024Updated 2 years ago
- Machine learning for molecular property prediction☆11Oct 23, 2024Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 4 years ago
- ☆101Feb 24, 2025Updated last year