Practical Cheminformatics Blog Posts
☆71Feb 10, 2026Updated 2 months ago
Alternatives and similar repositories for practical_cheminformatics_posts
Users that are interested in practical_cheminformatics_posts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Some useful RDKit functions☆223Mar 18, 2026Updated 3 weeks ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆163Feb 17, 2026Updated last month
- 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.
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆54Jan 17, 2026Updated 2 months ago
- ☆27Sep 1, 2021Updated 4 years ago
- Practical Cheminformatics Tutorials☆1,211Mar 31, 2026Updated last week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆38Mar 8, 2024Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 years ago
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- ☆17Sep 14, 2022Updated 3 years ago
- Molecular Processing Made Easy.☆533Jun 10, 2024Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- rdkit scripts making life easier☆78Mar 18, 2026Updated 3 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Explainer for black box models that predict molecule properties☆348Apr 1, 2026Updated last week
- Extracting medicinal chemistry intuition via preference machine learning☆118Oct 31, 2023Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 4 months ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Dec 21, 2017Updated 8 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- ☆37Feb 14, 2022Updated 4 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆71Jul 19, 2023Updated 2 years ago
- ☆20Nov 12, 2024Updated last year
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆89Sep 2, 2025Updated 7 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆60Mar 30, 2026Updated last week
- ☆28Mar 16, 2023Updated 3 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago