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Add a mutation function which substitutes atoms.

Open lukasturcani opened this issue 5 years ago • 1 comments

Add a mutation function which allows the user to specify a query molecule, which should match a single atom, and a replacement atom. The mutation function should substitute the atom matched by the query molecule with the one specified as an input.

The function should also take an optional sanitization function as a parameter. This function can perform any additional cleanup operations on the atom and molecule to make sure the valences are in order, for example.

lukasturcani avatar Jun 05 '19 18:06 lukasturcani

I will be looking into

asantanabo avatar Jun 06 '19 11:06 asantanabo