Resources used to create the myChEMBL virtual machine
☆57Mar 20, 2017Updated 9 years ago
Alternatives and similar repositories for mychembl
Users that are interested in mychembl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Jul 11, 2017Updated 9 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆42Jul 11, 2024Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Tool for mining structure-property relationships from chemical datasets☆16May 5, 2026Updated 2 months ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- Source code of the ChEMBL web services.☆17Mar 13, 2019Updated 7 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- RDKit related blog posts, notebooks, and data.☆155Jul 1, 2026Updated 3 weeks ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Jun 20, 2018Updated 8 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 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.
- ☆13Jun 9, 2021Updated 5 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆113Jan 24, 2024Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆54Apr 22, 2021Updated 5 years ago
- A collection of IPython Notebooks on chemoinformatics☆13Mar 29, 2016Updated 10 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- ☆45Aug 28, 2022Updated 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…☆74Aug 23, 2022Updated 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.
- Source code for "A novel methodology on distributed representations of proteins using their interacting ligands"☆27Feb 23, 2020Updated 6 years ago
- This repository contains RanDepict, an easy-to-use utility to generate a big variety of chemical structure depictions (random depiction s…☆31Oct 19, 2023Updated 2 years ago
- Structure Generator based on R-Group (SGRG)☆11Sep 28, 2019Updated 6 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Sep 9, 2025Updated 10 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆293Jun 3, 2026Updated last month
- Rscripts for Data Science Course at dsdht.wikispaces.com☆26Feb 26, 2025Updated last year
- ☆28Mar 9, 2023Updated 3 years ago
- ☆12Sep 4, 2019Updated 6 years ago
- ☆31Jun 29, 2018Updated 8 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 8 months ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆294Sep 19, 2022Updated 3 years ago
- Machine learning notebooks and code used for demonstration purposes☆24Feb 17, 2021Updated 5 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 3 years ago
- BigSMILES☆11Jun 16, 2024Updated 2 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago