Open donadef opened 6 years ago
Eventually we need to extract a list of molecules from a BIG mol2 file. Currently we do it with "ChemFlow_extract_mol2.f90" but since it's a Fortran (arrg) code, it needs do be compiled.
Modernize this into a beautiful python script.
Eventually we need to extract a list of molecules from a BIG mol2 file. Currently we do it with "ChemFlow_extract_mol2.f90" but since it's a Fortran (arrg) code, it needs do be compiled.
Modernize this into a beautiful python script.