A Molecular Benchmark for Disease and Target Based Machine Learning
☆25Feb 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:
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆14Apr 15, 2024Updated last year
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- 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.
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 30, 2026Updated last week
- ☆17Jun 16, 2022Updated 3 years ago
- ☆24Mar 11, 2022Updated 4 years ago
- ☆37Feb 14, 2022Updated 4 years ago
- ☆39Jun 24, 2024Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- ☆18Feb 2, 2026Updated 2 months ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- 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.
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- ☆11Aug 13, 2025Updated 7 months ago
- ☆24Jun 23, 2021Updated 4 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆52Mar 23, 2026Updated 2 weeks ago
- ☆17Dec 21, 2022Updated 3 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 5 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- 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.
- ☆23Jan 17, 2026Updated 2 months ago
- ☆29Jan 16, 2026Updated 2 months ago
- ☆94Aug 23, 2024Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆55Apr 1, 2026Updated last week
- ☆11Jan 21, 2019Updated 7 years ago
- ☆14Jan 30, 2025Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago