blogpost notebooks
☆20Aug 18, 2020Updated 5 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☆21Sep 20, 2025Updated 6 months ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆16Jan 5, 2021Updated 5 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.
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 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.
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 7 months ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- PostgreSQL Docker image with RDKit cartridge☆19May 18, 2020Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This is a machine-learning based protein-ligand scoring function.☆53Oct 16, 2020Updated 5 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Speed virtual screening by 50X☆100Mar 24, 2023Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 2 months ago
- Exploratory PyMOL-MDAnalysis molecular visualization system.☆19Apr 14, 2022Updated 4 years ago
- ☆12Oct 9, 2024Updated last year
- 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
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆16Aug 14, 2019Updated 6 years ago
- 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.
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- A deep learning framework for predicting chemical synthesis☆26Aug 12, 2024Updated last year
- Molecule Validation and Standardization☆184Apr 16, 2020Updated 6 years ago
- Dynamics PyMOL Plugin☆48Apr 19, 2024Updated 2 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 6 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago