Materials from the (virtual) 2021 RDKit UGM
☆38Oct 22, 2021Updated 4 years ago
Alternatives and similar repositories for UGM_2021
Users that are interested in UGM_2021 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Some useful RDKit functions☆239Aug 27, 2026Updated 3 weeks ago
- ☆16Oct 28, 2019Updated 6 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆24Jun 23, 2021Updated 5 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆43May 3, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 8 months ago
- ☆39Aug 11, 2023Updated 3 years ago
- Materials from the 2022 UGM☆45Oct 31, 2022Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Parse a SDF file and convert it to an array of objects☆11May 25, 2026Updated 3 months ago
- Python toolkit for resolving chemical schematic diagrams.☆46Apr 4, 2020Updated 6 years ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 5 months ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆17Sep 24, 2023Updated 2 years ago
- Deprecated, visit chembience/core for further develompment. (A Docker-based, cloudable platform for the development of chemoinformatics-c…☆47May 27, 2026Updated 3 months ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆63Feb 23, 2022Updated 4 years ago
- A Fast Chemical Graph Generator☆101Mar 5, 2026Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- ☆44Aug 7, 2024Updated 2 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 7 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- add-on to plotly which show molecule images on mouseover!☆263Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Rust wrapper for the RDKit using CFFI☆16Jul 17, 2026Updated 2 months ago
- ☆21Mar 14, 2023Updated 3 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 8 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆24Nov 8, 2022Updated 3 years ago