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What is the naming convention for ligand output files?

April 26, 2017Convention files ligand naming output

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What is the naming convention for ligand output files?

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10 Posted

The result of each docking attempt is written out as gold_soln__m#_n.mol2, where n is the solution number 1,2,3 … and m# is the number of the ligand, i.e. m1 for the first ligand, m2 for the second, etc. Please note that the file gold_soln__m1_1.mol2 is not the best GOLD prediction, it is just the solution found in the first docking attempt. However, as GOLD proceeds, symbolic links are created: ranked__m#_1.mol2 will always point to the current top-ranked solution, ranked_structure_m#_2.mol2 will point to the second-best solution, and so on.