cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effectively used as inputs for deep learning models, particularly graph neural networks (GNNs).
☆38Aug 13, 2026Updated 2 months ago
Alternatives and similar repositories for cuik-molmaker
Users that are interested in cuik-molmaker are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆282Updated this week
- KERMT is a pretrained graph neural network model for molecular property prediction.☆105Sep 15, 2026Updated last month
- GPU-accelerated Quantitative Systems Pharmacology (QSP) ODE solvers.☆19Aug 5, 2026Updated 3 months ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆26Oct 21, 2025Updated last year
- Monroe: A Molecular Foundation Model for In-Context Probabilistic Inference☆17Oct 21, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Fast Molecular Property Prediction with mordredcommunity☆63Dec 12, 2025Updated 10 months ago
- Training and applying MIST (Molecular Insight SMILES Transformer) foundation models to chemical problems.☆17Oct 30, 2026Updated last week
- Megalodon☆26Jul 22, 2025Updated last year
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆116Oct 15, 2026Updated 3 weeks ago
- Chemprop benchmarking scripts and data for v2☆11Aug 25, 2026Updated 2 months ago
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆61Updated this week
- QM-ATLAS is a python package that orchestrates QM calculations. Based on thin wrappers of external software, more complex modules are bui…☆15Oct 12, 2026Updated 3 weeks ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆34Apr 9, 2025Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years 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.
- Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (IC…☆19Jan 8, 2026Updated 9 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- An Atomically Complete Tokenizer for Molecular Foundation Models☆14Updated this week
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Configuration-driven, reproducible ML workflows for molecules and materials, with DOE, auditable artifacts and agent-assisted execution.☆20Aug 29, 2026Updated 2 months ago
- ☆56Sep 19, 2025Updated last year
- Some useful RDKit functions☆243Oct 15, 2026Updated 3 weeks ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆25Sep 21, 2024Updated 2 years ago
- Molecular Out-Of-Distribution☆41Apr 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.
- ☆14Feb 28, 2022Updated 4 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 4 months ago
- ☆12Sep 9, 2020Updated 6 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated 2 years ago
- Curate datasets with ease.☆31Sep 19, 2024Updated 2 years ago
- A Python toolbox to work with molecular similarity☆42Sep 9, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆303Oct 29, 2026Updated last week
- Python toolkit for pre- and post-processing of FMO calculations☆16Oct 4, 2026Updated last month
- Delta^2 ML model that takes GFN2-xTB level geometries and energies to provide DFT and G4-level energy prediction.☆12Jun 30, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆116Dec 5, 2025Updated 11 months ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆19Mar 14, 2025Updated last year
- Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction☆17Oct 29, 2025Updated last year
- Molecular property prediction using functional groups☆14Jun 12, 2026Updated 4 months ago
- [NeurIPS'25] FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models☆11Sep 6, 2026Updated 2 months ago
- ☆25Oct 30, 2020Updated 6 years ago
- LillyMol Public Code☆142Aug 28, 2025Updated last year