Materials from the 2023 RDKit UGM
☆34Jan 16, 2024Updated 2 years ago
Alternatives and similar repositories for UGM_2023
Users that are interested in UGM_2023 are comparing it to the libraries listed below
Sorting:
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆84Feb 9, 2026Updated 2 weeks ago
- This is the GitHub repository accompanying Krishnan, Anahtar, Valeri, et al., 2025☆36Jun 8, 2025Updated 8 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 weeks ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- ☆13Oct 19, 2023Updated 2 years ago
- ☆12Jul 24, 2025Updated 7 months ago
- ☆29Jul 28, 2023Updated 2 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆54Jan 17, 2026Updated last month
- QM/MM Study Group☆15Jan 22, 2019Updated 7 years ago
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆12Jan 15, 2026Updated last month
- ☆90Jan 29, 2022Updated 4 years ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Mar 28, 2024Updated 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 6 months ago
- The public versio☆82Jun 26, 2023Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Nov 8, 2022Updated 3 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆964Feb 18, 2026Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆276Jan 25, 2026Updated last month
- Practical Cheminformatics Blog Posts☆68Feb 10, 2026Updated 2 weeks ago
- SMILES reading benchmark☆16Aug 17, 2018Updated 7 years ago
- Web Molecular Toolkit: cheminformatics functionality in TypeScript☆37Feb 4, 2026Updated 3 weeks ago
- Extracting medicinal chemistry intuition via preference machine learning☆117Oct 31, 2023Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Dec 27, 2023Updated 2 years ago
- Some useful RDKit functions☆219Jan 12, 2026Updated last month
- ☆18Jan 11, 2024Updated 2 years ago
- Rust wrapper for the RDKit using CFFI☆16Dec 27, 2025Updated 2 months ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Jan 26, 2026Updated last month
- De novo drug design with deep interactome learning☆19Jun 8, 2025Updated 8 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Gaslands vehicle builder. This is my learning Android development app.☆11Oct 16, 2023Updated 2 years ago
- Practical Cheminformatics Tutorials☆1,182Feb 18, 2026Updated last week
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆25Jun 5, 2024Updated last year
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Interactive molecule viewer for 2D structures☆249Dec 27, 2025Updated 2 months ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago