molfeat - the hub for all your molecular featurizers
☆231May 27, 2025Updated last year
Alternatives and similar repositories for molfeat
Users that are interested in molfeat 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 Processing Made Easy.☆539May 20, 2026Updated last month
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- Graphium: Scaling molecular GNNs to infinity.☆245May 6, 2025Updated last year
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- Molecular Out-Of-Distribution☆41Apr 16, 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.
- A single model for all your molecular design tasks☆183Sep 17, 2025Updated 9 months ago
- Some useful RDKit functions☆234Jun 1, 2026Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆90Jun 26, 2026Updated last week
- A python package for chemical space visualization.☆153Jun 1, 2026Updated last month
- Extracting medicinal chemistry intuition via preference machine learning☆123Jun 12, 2026Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207Jun 28, 2026Updated last week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated 3 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆106Feb 15, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated last month
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ChEMBL database structure pipelines☆244Nov 24, 2025Updated 7 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆211Feb 15, 2025Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆80Mar 16, 2026Updated 3 months ago
- Foster the development of impactful AI models in drug discovery.☆142Aug 22, 2025Updated 10 months ago
- scikit-learn classes for molecular vectorization using RDKit☆205Nov 2, 2025Updated 8 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,395Jun 12, 2026Updated 3 weeks 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.
- Downloads USPTO patents and finds molecules related to keyword queries☆75Dec 8, 2023Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆193Jun 13, 2026Updated 3 weeks ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,027Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆167Feb 17, 2026Updated 4 months ago
- CReM: chemically reasonable mutations framework☆276Jun 17, 2026Updated 2 weeks ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆803Jun 22, 2026Updated 2 weeks ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 4 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 7 months ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 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.
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆508Jun 21, 2026Updated 2 weeks ago
- Practical Cheminformatics Tutorials☆1,272May 2, 2026Updated 2 months ago
- ☆13Oct 9, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago
- ☆232May 23, 2024Updated 2 years ago