A collection of scripts for retrieving, storing, and querying SureChEMBL data.
☆41Jul 11, 2024Updated last year
Alternatives and similar repositories for surechembl-data-client
Users that are interested in surechembl-data-client are comparing it to the libraries listed below
Sorting:
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- 2018 RDKit UGM☆14Sep 28, 2018Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- ☆13Oct 6, 2024Updated last year
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Resources used to create the myChEMBL virtual machine☆57Mar 20, 2017Updated 8 years ago
- Django based chemical database/inventory☆18Feb 20, 2014Updated 12 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 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…☆72Aug 23, 2022Updated 3 years ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Apr 7, 2017Updated 8 years ago
- ☆55Dec 12, 2025Updated 2 months ago
- Obsolete codebase, please do not use.☆35Jan 3, 2023Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 3 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆276Jan 25, 2026Updated last month
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- BigSMILES☆10Jun 16, 2024Updated last year
- ☆11Jan 21, 2019Updated 7 years ago
- Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules using Convolutional Neural Networks☆14Sep 2, 2024Updated last year
- ☆10Nov 17, 2020Updated 5 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆145May 24, 2021Updated 4 years ago
- Open-source tool for synthons-based library design.☆88Jan 8, 2025Updated last year
- Graph-based generative model☆26Jan 6, 2026Updated last month
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 7 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- ☆12Aug 30, 2018Updated 7 years ago