Merge pull request #166 from moleculemaker/precomputation

Precomputation (3/4)

Author: GalMunGral

.editorconfig

@@ -11,6 +11,9 @@ trim_trailing_whitespace = true
 [*.ts]
 quote_type = single
 
+[*.py]
+indent_size = 4
+
 [*.md]
 max_line_length = off
 trim_trailing_whitespace = false

.gitignore

@@ -47,3 +47,6 @@ Thumbs.db
 
 # Fetched Helm dependencies
 chart/charts/
+
+# Data files
+*.xlsx

scripts/poetry.lock

@@ -0,0 +1,56 @@
+import itertools
+import json
+import os
+
+from utils import get_svg_dimensions, combine_chemical_formulas, combine
+
+workdir = '../src/assets/blocks/10x10x10palette'
+
+with open(os.path.join(workdir, 'blocks.json')) as file:
+    block_set = json.load(file)
+
+blocks_by_index = [[None], [None], [None]]
+
+
+def process_blocks():
+    processed_blocks = [[], [], []]
+    for block in block_set['blocks']:
+        blocks_by_index[block['index']].append(block)
+
+        _, _, width, height = get_svg_dimensions(block['svgUrl'])
+        processed_blocks[int(block['index'])].append({
+            'index': block['index'],
+            'id': block['id'],
+            'svgUrl': block['svgUrl'],
+            'width': width,
+            'height': height
+        })
+
+    for blocks in processed_blocks:
+        blocks.sort(key=lambda b: b['id'])
+    block_set['blocks'] = processed_blocks
+
+
+def generate_lookup_table():
+    block_set['table'] = {}
+
+    for donor, bridge, acceptor in itertools.product(*blocks_by_index):
+        d_id = donor['id'] if donor else 0
+        b_id = bridge['id'] if bridge else 0
+        a_id = acceptor['id'] if acceptor else 0
+        key =  f'{d_id}:{b_id}:{a_id}'
+
+        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),
+        }
+
+
+process_blocks()
+generate_lookup_table()
+
+with open(os.path.join(workdir, 'data.json'), 'w') as file:
+    json.dump(block_set, file, indent=2)