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Published 20 hours ago • verified publisher icon IFMlab

Extract MOL2 in python

Open donadef opened this issue 6 years ago • 0 comments

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.

donadef avatar Jul 03 '18 12:07 donadef