A Molecular Benchmark for Disease and Target Based Machine Learning
☆27Feb 9, 2022Updated 4 years ago
Alternatives and similar repositories for MolData
Users that are interested in MolData are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆26Mar 11, 2022Updated 4 years ago
- ☆10May 11, 2025Updated last year
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 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.
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- ☆101Feb 24, 2025Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 4 months ago
- ☆26Updated this week
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 8 years ago
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 2 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Evaluation of Reinforcement Learning in Transformer-based Molecular Design☆11Mar 11, 2024Updated 2 years ago
- ☆17Jun 12, 2026Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 8 months ago
- ☆42Nov 10, 2020Updated 5 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 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.
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 3 years ago
- ☆29Jan 16, 2026Updated 9 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated last month
- ☆15Jul 5, 2022Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- ☆13Jul 14, 2025Updated last year
- ☆10Apr 24, 2025Updated last year
- ☆12Dec 10, 2020Updated 5 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.
- ☆24Jun 23, 2021Updated 5 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- BayeshERG Official Repository☆16May 30, 2025Updated last year
- ☆16Apr 16, 2024Updated 2 years ago
- ☆18Feb 2, 2026Updated 8 months ago
- ☆14Oct 9, 2024Updated 2 years ago