A package to identify matched molecular pairs and use them to predict property changes.
☆24Apr 30, 2024Updated 2 years ago
Alternatives and similar repositories for mmpdb
Users that are interested in mmpdb are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 8 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Oct 23, 2026Updated last week
- ChemCharts is a module that allows you to plot chemical space in various figure types☆17Sep 24, 2023Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- 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.
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Updated this week
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆18Sep 29, 2023Updated 3 years ago
- ☆13Nov 26, 2024Updated last year
- Alchemical mutation scoring map☆11May 19, 2024Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆13Oct 6, 2024Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated last year
- 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.
- ☆12Jan 28, 2024Updated 2 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆124Oct 21, 2026Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- ☆54Jan 17, 2026Updated 9 months ago
- ☆14Oct 9, 2024Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆17Mar 27, 2026Updated 7 months ago
- ☆14Nov 11, 2024Updated last year
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated 3 weeks 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.
- Repository for the SCS Spring School on Digital Chemistry☆21Apr 24, 2023Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months ago
- ☆10Sep 25, 2019Updated 7 years ago
- Thompson Sampling☆82May 7, 2025Updated last year
- ☆24Jun 23, 2021Updated 5 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- The Chemical Data Processing Toolkit☆128Updated this week
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆36Jul 29, 2025Updated last year
- A graph neural network based QM descriptor predictor☆11Dec 2, 2020Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆304Updated this week
- CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability☆11Jul 14, 2024Updated 2 years ago
- ☆57May 20, 2025Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year