Figure 1.
(a) Algorithm for the generation of complete chemical subspaces. The numbering of the sections refers to the explanations in full text. In the “Sanitize” step, implicit hydrogen atoms are added or removed where necessary and duplicate molecules are removed from the list. The “Found new?” step checks whether new structures have been added to the database in the previous iteration of the current section. (b) The complete [CHO]2 subspace. Breaking any bond in any of the depicted molecules creates fragments that are also part of the subspace.