KERMT is a pretrained graph neural network model for molecular property prediction.
☆77Mar 30, 2026Updated last month
Alternatives and similar repositories for KERMT
Users that are interested in KERMT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Jul 30, 2024Updated last year
- ☆62Mar 31, 2026Updated last month
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆29Nov 5, 2025Updated 5 months ago
- Modelling protein conformational landscape with Alphafold☆56Aug 29, 2025Updated 8 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated last month
- 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.
- ☆10Jul 30, 2024Updated last year
- ☆19Jun 27, 2024Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated 2 years ago
- Free Parametrization for Small Molecules☆53Feb 18, 2026Updated 2 months ago
- ☆18Sep 15, 2025Updated 7 months ago
- ☆46Dec 30, 2025Updated 4 months ago
- ☆22Apr 20, 2025Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆31Apr 4, 2026Updated 3 weeks ago
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated 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.
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated last month
- ☆10Jan 19, 2024Updated 2 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆21Aug 13, 2024Updated last year
- ☆28Feb 27, 2026Updated 2 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆41Jul 17, 2025Updated 9 months ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- ☆18Jun 14, 2025Updated 10 months ago
- Pocket dynamics analysis tool☆18Apr 24, 2026Updated last week
- ☆11Nov 11, 2023Updated 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.
- ☆16Feb 20, 2026Updated 2 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆51Jan 15, 2026Updated 3 months ago
- No description yet.☆17Aug 8, 2024Updated last year
- ☆42Mar 26, 2025Updated last year
- A simple web demo with minimal framework using PyTorch and Streamlit to showcase an image classification model.☆13Dec 17, 2022Updated 3 years ago
- ☆36Mar 26, 2026Updated last month
- Lightweight induced fit docking☆22May 22, 2023Updated 2 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- 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.
- Graphormer Based Protein Sequence Design☆26Feb 2, 2024Updated 2 years ago
- ☆10Jun 28, 2025Updated 10 months ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.☆16May 5, 2022Updated 3 years ago
- SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mecha…☆30Jan 16, 2025Updated last year
- A model-context-protocol server for molecules.☆91Apr 20, 2025Updated last year
- ☆18Mar 16, 2025Updated last year