Pinned

1. 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 236 43

2. MCHammer MCHammer Public

   Implementation of cheap Monte Carlo optimisation of bonds in molecules

   Python 9 1

3. stk-examples stk-examples Public

   Some example usages of stk (and stko, mchammer)

   Jupyter Notebook 4

4. mol-ellipsize mol-ellipsize Public

   Molecular size calculation based on ellipsoid fitting over N conformers

   TeX 12

5. PoreMapper PoreMapper Public

   cavity shape and size mapping by growing a guest inside a host

   Python 7 1

6. CGExplore CGExplore Public

   A general tool set for working with coarse-grained stk models

   Python 1 1