RDKit Tools for the IPython Notebook
☆46Oct 16, 2018Updated 7 years ago
Alternatives and similar repositories for rdkit_ipynb_tools
Users that are interested in rdkit_ipynb_tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- ☆54Jan 17, 2026Updated 3 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆67Feb 21, 2024Updated 2 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months 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.
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆57Mar 10, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Practical Cheminformatics Blog Posts☆72Feb 10, 2026Updated 2 months ago
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆85Mar 30, 2018Updated 8 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆98Feb 16, 2023Updated 3 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆123May 1, 2023Updated 3 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.
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- ☆13Oct 6, 2024Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆42Jul 11, 2024Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 5 months ago
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- 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.
- ☆97Aug 23, 2024Updated last year
- RDKit wrapper☆50Apr 9, 2024Updated 2 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 9 years ago
- A quantitative benchmark and analysis of molecular large language models.☆19Jun 3, 2025Updated 11 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆137Aug 5, 2022Updated 3 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- 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.
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- ☆139Aug 9, 2016Updated 9 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆32Jun 27, 2021Updated 4 years ago