molfeat - the hub for all your molecular featurizers
☆226May 27, 2025Updated 11 months ago
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.☆534Jun 10, 2024Updated last year
- Machine Learning dataset splitting for life sciences.☆37Jul 3, 2024Updated last year
- Graphium: Scaling molecular GNNs to infinity.☆243May 6, 2025Updated last year
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 11 months ago
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated last year
- 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.
- A single model for all your molecular design tasks☆177Sep 17, 2025Updated 7 months ago
- Some useful RDKit functions☆228Updated this week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 6 months ago
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Extracting medicinal chemistry intuition via preference machine learning☆119Oct 31, 2023Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Apr 10, 2026Updated 3 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- Refined and extended version of ChemTS☆121Apr 5, 2026Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆233Apr 21, 2026Updated 2 weeks 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.
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- ☆105Feb 15, 2024Updated 2 years ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ChEMBL database structure pipelines☆238Nov 24, 2025Updated 5 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆209Feb 15, 2025Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆76Mar 16, 2026Updated last month
- Foster the development of impactful AI models in drug discovery.☆141Aug 22, 2025Updated 8 months ago
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,354Apr 24, 2026Updated last week
- 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.
- Downloads USPTO patents and finds molecules related to keyword queries☆71Dec 8, 2023Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆997Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 2 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆750Updated this week
- CReM: chemically reasonable mutations framework☆268Mar 17, 2026Updated last month
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 5 months ago
- Explainer for black box models that predict molecule properties☆350Apr 1, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- 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☆497Apr 27, 2026Updated last week
- Practical Cheminformatics Tutorials☆1,236Mar 31, 2026Updated last month
- ☆13Oct 9, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- ☆233May 23, 2024Updated last year