{{ calculation.smiles }}
{{ calculation.inchi }}
{{ calculation.inchi_key }}
                            {{ calculation.molecule }}
                        
                            {{ calculation.molecule_original }}
non-H Atoms {{ calculation.num_atoms }}
Stereocenters {{ calculation.num_stereocenters }}
Rings {{ calculation.num_rings }}
H acceptors {{ calculation.num_h_acceptors }}
H donors {{ calculation.num_h_donors }}
Log P (predicted)
(octanol-water) 		{{ calculation.log_p_rdkit|floatformat:1 }}
TPSA (predicted) {{ calculation.tpsa_rdkit|floatformat:1 }}
SAS {{ calculation.synthetic_accessibility|floatformat:1 }}
{% for key, value in calculation.functional_groups.items %} {% endfor %}
Functional Group / Substructure Counts (#)
{{ key }} {{ value }}