Generating different structure representations for MAFXAT, 3-amino-1Hpyrazolo(3,4-c)pyridazine: hydrogen bonding 

  1. Open the database repres and compute the adjacency matrix for the MAFXAT structure taking into account hydrogen bonds. What AutoCN method should you use?

  2. Build the representations in the Solid Angles mode for H bonds only and store them in the repres_all database.

  3. Open the repres_all database and simplify all the three MAFXAT representations using standard simplification procedure for molecules (central atoms are none, H bonds = Mol.).

  4. Determine the topological type for each simplified representation.

  5. Check if the Distances mode produces other list of representations.

Tip: for more information about different structure representations read “A method for hierarchical comparative analysis of crystal structures” Blatov V.A. Acta Cryst. 2006. A62, 356-364.

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