Machine Learning dataset splitting for life sciences.
☆38Jul 3, 2024Updated 2 years ago
Alternatives and similar repositories for splito
Users that are interested in splito are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular filtering for drug discovery.☆78Sep 9, 2026Updated last week
- molfeat - the hub for all your molecular featurizers☆232Sep 9, 2026Updated last week
- Molecular Processing Made Easy.☆550Sep 9, 2026Updated last week
- Graphium: Scaling molecular GNNs to infinity.☆246May 6, 2025Updated last year
- A single model for all your molecular design tasks☆188Sep 9, 2026Updated last week
- 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.
- Curate datasets with ease.☆32Sep 19, 2024Updated 2 years ago
- Foster the development of impactful AI models in drug discovery.☆145Aug 22, 2025Updated last year
- Platforms to predict reactivity for substitution reactions.☆23May 8, 2021Updated 5 years ago
- ☆19Apr 30, 2021Updated 5 years ago
- Repository of Quantum Datasets Publicly Available☆67Jun 19, 2025Updated last year
- RetroChimera: a frontier retrosynthesis model built on ensembling☆33Sep 9, 2026Updated last week
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated 11 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆20Dec 8, 2020Updated 5 years ago
- An open library to work with pharmacophores.☆53Jul 6, 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.
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Jul 4, 2026Updated 2 months ago
- Molecular Out-Of-Distribution☆41Apr 16, 2025Updated last year
- Simple package for fast molecular similarity searches☆181Jul 16, 2026Updated 2 months ago
- Simple, lightweight package for genetic algorithms on molecules☆71Nov 3, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- A python module to plot secondary structure schemes☆26Mar 18, 2026Updated 6 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated 2 years ago
- A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .☆248Sep 13, 2026Updated last week
- Community-curated resources for research at the intersection of AI and molecular sciences☆18Aug 12, 2024Updated 2 years ago
- 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.
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- CheMeleon Descriptor-based Foundation Model☆160Updated this week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 9 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- ChEMBL database structure pipelines☆249Nov 24, 2025Updated 9 months ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆29Aug 19, 2026Updated last month
- EnsembleFlex - Flexibility Analysis of Structure Ensembles☆19Sep 10, 2025Updated 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.
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 10 months ago
- Toolkit for large scale ADMET modelling☆30Aug 31, 2026Updated 2 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆86Nov 18, 2025Updated 10 months ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆34Dec 8, 2023Updated 2 years ago
- Δ-QML for medicinal chemistry☆112May 5, 2025Updated last year
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆28Jan 25, 2023Updated 3 years ago
- ☆14Oct 9, 2024Updated last year