tridentbio / trident-chemwidgets
Jupyter Widgets to interact with molecular datasets.
☆29Updated 2 years ago
Related projects: ⓘ
- ☆48Updated last month
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆75Updated this week
- ☆24Updated 2 years ago
- Simple package for fast molecular similarity searches☆108Updated 2 weeks ago
- Molecular filtering for drug discovery.☆49Updated 2 months ago
- ☆42Updated 3 weeks ago
- Practical Cheminformatics Blog Posts☆52Updated 3 weeks ago
- RDKit Tools for the IPython Notebook☆45Updated 5 years ago
- ☆32Updated 3 years ago
- ☆62Updated 3 years ago
- Write reproducible code for getting and processing ChEMBL☆67Updated 7 months ago
- ☆42Updated 2 months ago
- Chemical Structure Handling for Pandas DataFrames☆31Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆40Updated 2 weeks ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Updated 2 years ago
- Materials from the 2022 UGM☆43Updated last year
- ☆58Updated this week
- Lightweight RDKit images for production deployment☆33Updated 2 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆61Updated this week
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 4 months ago
- Materials from the 2023 RDKit UGM☆34Updated 8 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆34Updated 8 months ago
- cime public repository☆31Updated last year
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆54Updated 6 months ago
- A Python library for structural cheminformatics☆90Updated 6 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆86Updated 10 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆54Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆102Updated 4 months ago