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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Nov 15, 2020Updated 5 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- QM/MM Study Group☆15Jan 22, 2019Updated 7 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆22Apr 7, 2023Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 months ago
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆13Mar 26, 2026Updated last month
- ☆90Jan 29, 2022Updated 4 years ago
- ☆18Jan 11, 2024Updated 2 years ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆88Feb 9, 2026Updated 2 months ago
- The public versio☆94Jun 26, 2023Updated 2 years ago
- De novo drug design with deep interactome learning☆20Mar 19, 2026Updated last month
- This is the GitHub repository accompanying Krishnan, Anahtar, Valeri, et al., 2025☆37Jun 8, 2025Updated 10 months ago
- ☆29Jul 28, 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.
- JavaScript package for interactive rendering of 2D chemical structures in the browser.☆20Nov 13, 2024Updated last year
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆24Mar 19, 2026Updated last month
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆64Dec 17, 2025Updated 4 months ago
- ☆54Jan 17, 2026Updated 3 months ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Gaslands vehicle builder. This is my learning Android development app.☆11Oct 16, 2023Updated 2 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆992Updated this week
- ☆13Jul 24, 2025Updated 9 months ago
- Some useful RDKit functions☆228Mar 18, 2026Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Apr 20, 2026Updated last week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Antibody structure prediction☆37Dec 16, 2025Updated 4 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Practical Cheminformatics Tutorials☆1,228Mar 31, 2026Updated last month
- Experiments for the method comparison paper.☆38Oct 3, 2025Updated 6 months 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.
- Contains relevant project files to publicly available tautomer database "Tautobase"☆23Nov 8, 2022Updated 3 years ago
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 5 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆119Oct 31, 2023Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- Tools to add restraints to FEP runs. Includes a workflow to determine reference structures and restraint widths from plain MD simulations…☆12Mar 12, 2026Updated last month
- Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/☆23Jul 24, 2018Updated 7 years ago