☆20Jan 31, 2023Updated 3 years ago
Alternatives and similar repositories for rdkit-blog-fastpages
Users that are interested in rdkit-blog-fastpages are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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 13 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆20Nov 28, 2023Updated 2 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆12Jun 15, 2019Updated 6 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 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.
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆36Jun 18, 2025Updated 11 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 5 months ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Bioactive Molecular Networks Project☆17Nov 17, 2020Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- RDKit related blog posts, notebooks, and data.☆154Jan 24, 2026Updated 4 months ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- ☆17Mar 23, 2021Updated 5 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.
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- The Plotly JupyterLab Distribution☆11Jan 27, 2025Updated last year
- ☆38Feb 14, 2022Updated 4 years ago
- ☆101Feb 24, 2025Updated last year
- ☆13Sep 4, 2021Updated 4 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 9 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 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.
- Goslin is the Grammar on succinct lipid nomenclature.☆13Apr 29, 2026Updated last month
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- BioLiP2 database curation and web interface☆33Jun 19, 2025Updated 11 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 3 years ago
- Public repository of Google Colab notebooks to use with Phenix☆12Mar 19, 2025Updated last year
- 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
- ☆27Sep 1, 2021Updated 4 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.
- ☆29Mar 16, 2023Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 2 weeks ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Contact map analysis for biomolecules; based on MDTraj☆49May 9, 2026Updated 2 weeks ago
- ☆12Feb 5, 2024Updated 2 years ago