{{ calculation.smiles }}

{{ calculation.inchi }}

{{ calculation.inchi_key }}

{{ calculation.molecule|linebreaks }}

{{ calculation.molecule_original|linebreaks }}

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 }}

{% for key, value in calculation.functional_groups.items %} {% endfor %}
Functional Group / Substructure Counts (#)
{{ key }} {{ value }}