A collection of scripts for retrieving, storing, and querying SureChEMBL data.
☆42Jul 11, 2024Updated 2 years ago
Alternatives and similar repositories for surechembl-data-client
Users that are interested in surechembl-data-client are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- 2018 RDKit UGM☆14Sep 28, 2018Updated 8 years ago
- Materials from the 2014 RDKit UGM☆10Apr 14, 2015Updated 11 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Resources used to create the myChEMBL virtual machine☆56Mar 20, 2017Updated 9 years ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 6 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- Tool to add substructure highlighting to molecules drawn with RDKit☆11Feb 11, 2022Updated 4 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 4 years ago
- ☆13Jul 11, 2017Updated 9 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- A simple (and probably ropey) Python wrapper for the ChemSpider API☆16Mar 9, 2014Updated 12 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆78Aug 23, 2022Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆55Mar 29, 2022Updated 4 years ago
- 2D/3D generation for small compounds☆32Feb 2, 2020Updated 6 years ago
- ☆15Jan 13, 2025Updated last year
- ARCHIVED legacy compatibility bridge. Active development continues at SergeiNikolenko/Burette.☆21Sep 11, 2026Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆203Jan 27, 2022Updated 4 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 8 years ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Sep 11, 2026Updated last month
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 8 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆304Updated this week
- ☆12Mar 2, 2022Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 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.
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 3 years ago
- ☆14Jul 7, 2025Updated last year
- Open-source tool for synthons-based library design.☆92Jan 8, 2025Updated last year
- ☆52Oct 8, 2020Updated 6 years ago
- A lightweight generic cheminformatics toolkit☆21Apr 14, 2016Updated 10 years ago
- ☆10Oct 27, 2025Updated last year
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 8 years ago