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What input file format do I need for a Hydrogen Bond Propensity calculation?


​The Hydrogen Bond Propensity tool (accessed from within Mercury) accepts molecular input in a wide variety of formats. If you simply want to assess the potential hydrogen bonding landscape for a molecule, you can load a 2D molecular description (MOL format) into Mercury or a 3D molecular conformation (e.g. in MOL2, XYZ or PDB format). In order to assess a known structure within the context of a hydrogen bonding landscape you will need to load into Mercury's visualiser a file with a full crystallographic description such as CIF, MOL2, RES or PDB.