blogpost notebooks
☆20Aug 18, 2020Updated 6 years ago
Alternatives and similar repositories for blog_notebooks
Users that are interested in blog_notebooks are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GSoC 2020 project to integrate the RDKit and MongoDb☆16Apr 8, 2024Updated 2 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated 2 years ago
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆22Jun 24, 2026Updated 4 months ago
- ☆16Jan 5, 2021Updated 5 years ago
- An experimental package for deep learning for molecular docking☆22Mar 21, 2020Updated 6 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.
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆11Jun 27, 2019Updated 7 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆38Mar 2, 2020Updated 6 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆14Apr 29, 2020Updated 6 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.
- 2D Protein-Ligand Interaction Generator with PLIP output☆10Sep 7, 2025Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- ☆11Oct 3, 2026Updated last month
- A tool for mapping protein-protein, protein-nucleic acid, and antigen-antibody interactions☆14May 14, 2025Updated last year
- ☆65Feb 16, 2021Updated 5 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 5 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A convenient wrapper around PubChem PUG REST API that allows to search for many compound properties available at PubChem with ease☆29Nov 30, 2017Updated 8 years ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆29Jul 12, 2023Updated 3 years ago
- Case Studies from the DeepMol Publication☆13Jan 23, 2025Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- ☆12Oct 9, 2024Updated 2 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 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.
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆25Oct 2, 2024Updated 2 years ago
- PostgreSQL Docker image with RDKit cartridge☆19May 18, 2020Updated 6 years ago
- Speed virtual screening by 50X☆100Mar 24, 2023Updated 3 years ago
- ☆14May 9, 2026Updated 5 months ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- This is a machine-learning based protein-ligand scoring function.☆56Oct 16, 2020Updated 6 years ago