SPICE amino acids for --mol_str #64
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This is to address issue #60.
This PR adds support for the 'SPICE Solvated Amino Acids Single Points Dataset v1.1'.
The amino acid can be specified via the
--mol_stroption. For example --mol_str GLY would select glycine.Some of the amino acids cannot be supported because the data set provides them as ions (e.g. arginine).
The dataset is a HDF5 file. To open it, this PR adds a new requirements, namely the
h5pypackage.(pandas
read_hdf()complained about the HDF5 being incompatible; it seemsread_hdf()expects at least agroup.)