A Comprehensive Topological Complexity Indicator for Small Molecules
☆18Sep 14, 2024Updated 2 years ago
Alternatives and similar repositories for Spacial-Score
Users that are interested in Spacial-Score are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Oct 9, 2024Updated 2 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- ☆12Oct 9, 2024Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆54Mar 10, 2025Updated last year
- 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.
- ☆14May 15, 2024Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 30, 2026Updated last week
- ☆29Jan 16, 2026Updated 8 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Updated this week
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated 2 years ago
- ☆17May 14, 2022Updated 4 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- ☆40Jun 17, 2026Updated 3 months 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.
- ☆16Jun 23, 2025Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆19Mar 14, 2025Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- Refined and extended version of ChemTS☆123Jul 30, 2026Updated 2 months ago
- Source code and data repository for "Ensembles of knowledge graph embedding models improve predictions for drug discovery"☆20Sep 9, 2026Updated last month
- ☆13May 21, 2023Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- Code for reproducing paper describing methods for representing peptides☆18Sep 11, 2026Updated last month
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Times Square Sampling☆13Feb 24, 2023Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆52Jan 10, 2024Updated 2 years ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆54Jun 29, 2026Updated 3 months ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆90Aug 31, 2026Updated last month
- ☆55Sep 19, 2025Updated last year
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- Code and data in support of the research paper about robotized exploration of organic reaction spaces☆17Sep 26, 2025Updated last year
- ☆13Oct 21, 2018Updated 7 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.
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Sep 11, 2026Updated last month
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Jun 20, 2026Updated 3 months ago
- Solv@TUM - The Solvation Free Energy Database☆15Mar 31, 2024Updated 2 years ago
- ☆13Nov 26, 2024Updated last year
- ☆19Apr 24, 2025Updated last year