Merge pull request #188 from moleculemaker/group-cart

Group cart

Author: GalMunGral

.browserslistrc

@@ -0,0 +1,2 @@
+defaults
+iOS >= 12

angular.json

@@ -41,12 +41,12 @@
                 {
                   "type": "initial",
                   "maximumWarning": "500kb",
-                  "maximumError": "1.5mb"
+                  "maximumError": "2mb"
                 },
                 {
                   "type": "anyComponentStyle",
                   "maximumWarning": "2kb",
-                  "maximumError": "14kb"
+                  "maximumError": "15kb"
                 }
               ],
               "fileReplacements": [

poetry.lock

@@ -9,6 +9,7 @@ python = "^3.12"
 pandas = "^2.2.1"
 openpyxl = "^3.1.2"
 numpy = "^1.26.4"
+rdkit = "^2023.9.6"
 
 
 [build-system]

pyproject.toml

@@ -1,12 +1,15 @@
 import itertools
 import json
 import os
+from rdkit.Chem.Descriptors import MolWt
+from rdkit.Chem import CanonSmiles, MolFromSmiles
+from rdkit.Chem.rdMolDescriptors import CalcMolFormula
 
-from utils import get_svg_dimensions, combine_chemical_formulas, combine
+from utils import get_svg_dimensions, naive_combine
 
 workdir = './src/assets/blocks/10x10x10palette'
 
-with open(os.path.join(workdir, 'blocks.json')) as file:
+with open(os.path.join(workdir, 'block_set.json')) as file:
     block_set = json.load(file)
 
 blocks_by_index = [[None], [None], [None]]
@@ -31,6 +34,29 @@ def process_blocks():
     block_set['blocks'] = processed_blocks
 
 
+def get_smiles(donor, bridge, acceptor):
+    """
+    Returns SMILES of either a single block or a full 3-block combo
+    """
+    blocks = [donor, bridge, acceptor]
+    blocks = [block for block in blocks if block]
+
+    if len(blocks) == 1:
+        return CanonSmiles(blocks[0]['properties']['smiles'])
+
+    if not donor or not bridge or not acceptor:
+        return ''
+
+    start = chr(ord('A') + (donor['id'] - 1))
+    mid = bridge['id']
+    end = chr(ord('K') + (acceptor['id'] - 1))
+
+    filename = workdir + f'/smi/{start}_{mid}_{end}.smi'
+    with open(filename) as f:
+        smiles = f.read().strip()
+    return smiles
+
+
 def generate_lookup_table():
     block_set['table'] = {}
 
@@ -40,12 +66,21 @@ def generate_lookup_table():
         a_id = acceptor['id'] if acceptor else 0
         key = f'{d_id}:{b_id}:{a_id}'
 
+        smiles = get_smiles(donor, bridge, acceptor)
+        chemical_formula = CalcMolFormula(MolFromSmiles(smiles))
+
+        all_smiles = [block['properties']['smiles'] if block else '' for block in (donor, bridge, acceptor)]
+
         block_set['table'][key] = {
             'key': key,
-            'chemicalFormula': combine_chemical_formulas(donor, bridge, acceptor),
-            'smiles': combine('smiles', '')(donor, bridge, acceptor),
-            'lambdaMaxShift': combine('lambdaMaxShift', 0)(donor, bridge, acceptor),
-            'molecularWeight': combine('molecularWeight', 0)(donor, bridge, acceptor),
+            'chemicalFormula': chemical_formula.replace('+', '').replace('-', ''),
+            'smiles': smiles,
+            'lambdaMaxShift': (
+                (donor['properties']['lambdaMaxShift'] if donor else 0)
+                + (bridge['properties']['lambdaMaxShift'] if bridge else 0)
+                + (acceptor['properties']['lambdaMaxShift'] if acceptor else 0)
+            ),
+            'molecularWeight': MolWt(naive_combine(all_smiles))
         }