Popular repositories Loading

1. ASE_calculators ASE_calculators Public

   Python 3 2

2. read_sdf read_sdf Public

   a python program to extract information out of .sdf files

   Python 1

3. screening_db_with_bs screening_db_with_bs Public

   Python 1

4. my_nn my_nn Public

   C++ 1

5. throw_molecules_around throw_molecules_around Public

   Python code to manipulate coordinates of molecules

   Python 1

6. similarity_check similarity_check Public

   use KRR (FCHL) to filter conformers for duplicates

   Python 1