13th RDKit UGM. 11-13 September in Zurich, Switzerland
☆28Nov 28, 2024Updated last year
Alternatives and similar repositories for UGM_2024
Users that are interested in UGM_2024 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Na…☆15Aug 28, 2025Updated 7 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- MOlecule fRagmenTAtion fRamework☆29Apr 2, 2026Updated last week
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆13Nov 26, 2024Updated last year
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ChEMBL database structure pipelines☆237Nov 24, 2025Updated 4 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆218Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 5 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆17Feb 12, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Experiments for the method comparison paper.☆38Oct 3, 2025Updated 6 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- A quantitative benchmark and analysis of molecular large language models.☆18Jun 3, 2025Updated 10 months ago
- ☆29May 5, 2025Updated 11 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 4 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆64Nov 3, 2024Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- FragIt main repository☆27Mar 6, 2026Updated last month
- ☆13Aug 5, 2025Updated 8 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- Script to check required packages for Schrödinger suite on Linux machine☆13Mar 23, 2026Updated 2 weeks ago
- ☆77Aug 3, 2023Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- Direct-to-SVG small molecule drawer.☆32Feb 17, 2025Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated last week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Alchemical mutation scoring map☆10May 19, 2024Updated last year
- Quantum machine learning (QML) molecular representations and core functions☆25Feb 21, 2026Updated last month
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 4 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year