diff --git a/src/simmate/website/templates/core_components/base_data_types/molecule.html b/src/simmate/website/templates/core_components/base_data_types/molecule.html index 21afc2324..9810d75a3 100644 --- a/src/simmate/website/templates/core_components/base_data_types/molecule.html +++ b/src/simmate/website/templates/core_components/base_data_types/molecule.html @@ -1,46 +1,149 @@ -
{{ 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 }} | +
Functional Group / Substructure | +Counts (#) | +
---|---|
{{ key }} | +{{ value }} | +