Materials from the 2022 UGM
☆46Oct 31, 2022Updated 3 years ago
Alternatives and similar repositories for UGM_2022
Users that are interested in UGM_2022 are comparing it to the libraries listed below
Sorting:
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- ☆35Mar 8, 2024Updated 2 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Oct 17, 2023Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆86Aug 5, 2024Updated last year
- ☆16Oct 28, 2019Updated 6 years ago
- ChEMBL database structure pipelines☆236Nov 24, 2025Updated 3 months ago
- ☆24Jun 23, 2021Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- LillyMol Public Code☆132Aug 28, 2025Updated 6 months ago
- ☆50Aug 1, 2022Updated 3 years ago
- Simple RDKit molecule editor GUI using PySide☆172Jan 10, 2025Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Python toolkit for resolving chemical schematic diagrams.☆44Apr 4, 2020Updated 5 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated last month
- Interactive molecule viewer for 2D structures☆251Dec 27, 2025Updated 2 months ago
- add-on to plotly which show molecule images on mouseover!☆262Apr 10, 2024Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- A python module for generating interactive views of chemical spaces.☆76Feb 19, 2023Updated 3 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Another Molecular String Representation☆10Updated this week
- ☆38Aug 11, 2023Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- Some useful RDKit functions☆222Jan 12, 2026Updated 2 months ago
- 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
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Jan 8, 2023Updated 3 years ago
- ☆61Aug 2, 2024Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆973Updated this week
- ☆22Jan 5, 2025Updated last year