Pinned

1. STREUSEL STREUSEL Public

   Surface Topology REcovery Using Sampling of ELectric field -- Calculate i) atomic/molecular volumes, ii) pore volumes and surface areas of porous materials, and iii) interaction energies

   Python 2 1

2. SMORES SMORES Public

   Calculation of electric-field-based steric (Sterimol) parameters.

   Python 4

3. tanimoto_extraction tanimoto_extraction Public

   Simple extraction of a subset of molecules using Tanimoto similarity metric

   Python 2

4. lukasturcani/stk lukasturcani/stk Public

   A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

   Python 242 45

5. JelfsMaterialsGroup/stko JelfsMaterialsGroup/stko Public

   A collection of molecular optimisers and property calculators for use with stk.

   Python 21 8

6. webBO webBO Public

   A GUI to support data-driven optimisation for chemical tasks

   HTML 1