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 @@ -
-

Molecule:

- - +
+
+
+ +
+
+
+ + +
+
+

{{ 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 / SubstructureCounts (#)
{{ key }}{{ value }}
+
diff --git a/src/simmate/website/templates/core_components/site_base.html b/src/simmate/website/templates/core_components/site_base.html index b8b020fab..1a996f076 100644 --- a/src/simmate/website/templates/core_components/site_base.html +++ b/src/simmate/website/templates/core_components/site_base.html @@ -47,11 +47,11 @@ diff --git a/src/simmate/website/templates/core_components/table_entry.html b/src/simmate/website/templates/core_components/table_entry.html index d76107673..65c872e3a 100644 --- a/src/simmate/website/templates/core_components/table_entry.html +++ b/src/simmate/website/templates/core_components/table_entry.html @@ -1,22 +1,24 @@ {% load getattribute %} +
-
-

Base Information:

- +
+
+
+ {{ calculation.source }} ID: {{ calculation.id }} +
+
+
+
+ Created: {{ calculation.created_at }} +
+
+
+
+ Last updated: {{ calculation.updated_at }} +
+
+
{% if calculation.table_name == "StaticEnergy" %} {% include "core_components/base_data_types/static-energy.html" %}