Pinned Loading

1. pymoldis pymoldis Public

   pymoldis: A Python suite for Molecular Discovery using Quantum Chemistry Big Data

   Jupyter Notebook 2 2

2. qm9nmr qm9nmr Public

   SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules

   SCSS 2 3

3. curatedQM9 curatedQM9 Public

   curated QM9 dataset

   SCSS 1 2

4. BODIPYs BODIPYs Public template

   SCSS 2 1

5. DesignBODIPY DesignBODIPY Public

   Forked from ipcamit/bodipy

   ML on BODIPY molecules

   Python 1 4

6. ConnGO ConnGO Public

   Forked from salinisenthil/ConnGO

   Workflow for CONNectivity preserving Geometry Optimization

   Python 2