Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)
☆10Feb 13, 2025Updated last year
Alternatives and similar repositories for ECFP-Sort-and-Slice
Users that are interested in ECFP-Sort-and-Slice are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for the Data Without Labels☆29May 14, 2025Updated 10 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- ☆26Apr 9, 2025Updated 11 months ago
- Experiments for the method comparison paper.☆38Oct 3, 2025Updated 5 months ago
- ☆30Mar 10, 2026Updated 2 weeks ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- ☆12Jul 3, 2021Updated 4 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Dec 18, 2023Updated 2 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- Foster the development of impactful AI models in drug discovery.☆140Aug 22, 2025Updated 7 months ago
- ai_in_chemistry_workshop☆80Sep 16, 2024Updated last year
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- ☆16Jun 23, 2025Updated 9 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆35Updated this week
- ☆14Jan 9, 2025Updated last year
- Jupyter Widgets to interact with molecular datasets.☆33Jun 24, 2022Updated 3 years ago
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆12May 10, 2024Updated last year
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated last year
- Scripts to perform active learning as described in the referenced article.☆13Sep 17, 2025Updated 6 months ago
- Independent evaluation set construction for trustworthy ML models in biochemistry☆16Updated this week
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆42Mar 16, 2026Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆14Jul 6, 2023Updated 2 years ago
- MOlecule fRagmenTAtion fRamework☆29Updated this week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- ☆17Apr 9, 2024Updated last year
- Machine Learning dataset splitting for life sciences.☆36Jul 3, 2024Updated last year
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Compilation of literature examples of generative drug design that demonstrate experimental validation☆59Jul 3, 2025Updated 8 months ago
- QQ坦白说查询，免ROOT☆20Apr 8, 2018Updated 7 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆114Dec 5, 2025Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆15Jun 25, 2025Updated 9 months ago
- This is a LinkedIn Learning repo for Machine Learning with Python: Association Rules.☆18Jun 11, 2024Updated last year
- A NumPy implementation of Lee et al., Deep Neural Networks as Gaussian Processes, 2018☆16Mar 24, 2021Updated 5 years ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 3 months ago
- Residue Level Alignment☆22Nov 21, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 11 months ago