smiles-js 2.1.0 → 2.2.0

package/test-integration/endocannabinoids.test.js

@@ -23,6 +23,12 @@ describe('Anandamide Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(ANANDAMIDE_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(ANANDAMIDE_SMILES);
     const code = ast.toCode('v');
@@ -30,14 +36,14 @@ describe('Anandamide Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(ANANDAMIDE_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);
@@ -63,6 +69,12 @@ describe('2-Arachidonoylglycerol Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(ARACHIDONOYLGLYCEROL2_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(ARACHIDONOYLGLYCEROL2_SMILES);
     const code = ast.toCode('v');
@@ -70,14 +82,14 @@ describe('2-Arachidonoylglycerol Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(ARACHIDONOYLGLYCEROL2_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);
@@ -103,6 +115,12 @@ describe('THC Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(THC_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(THC_SMILES);
     const code = ast.toCode('v');
@@ -110,14 +128,14 @@ describe('THC Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(THC_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);
@@ -143,6 +161,12 @@ describe('CBD Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(CBD_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(CBD_SMILES);
     const code = ast.toCode('v');
@@ -150,14 +174,14 @@ describe('CBD Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(CBD_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);
@@ -183,6 +207,12 @@ describe('Nabilone Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(NABILONE_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(NABILONE_SMILES);
     const code = ast.toCode('v');
@@ -190,14 +220,14 @@ describe('Nabilone Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(NABILONE_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);
@@ -223,6 +253,12 @@ describe('Palmitoylethanolamide Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(PALMITOYLETHANOLAMIDE_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(PALMITOYLETHANOLAMIDE_SMILES);
     const code = ast.toCode('v');
@@ -230,14 +266,14 @@ describe('Palmitoylethanolamide Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(PALMITOYLETHANOLAMIDE_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);

package/test-integration/endogenous-opioids.smiles.js

@@ -0,0 +1,32 @@
+// Endogenous Opioid Peptides
+// Natural peptides produced by the body that bind opioid receptors
+
+import { Fragment } from 'smiles-js';
+
+// === MET-ENKEPHALIN ===
+// Tyr-Gly-Gly-Phe-Met - first endogenous opioid discovered (1975)
+// SMILES: CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
+// Binds delta opioid receptors, involved in pain modulation
+
+export const metEnkephalin = Fragment('CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N');
+
+// === LEU-ENKEPHALIN ===
+// Tyr-Gly-Gly-Phe-Leu - differs from met-enkephalin only at C-terminal residue
+// SMILES: CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
+// Also binds delta opioid receptors
+
+export const leuEnkephalin = Fragment('CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N');
+
+// === ENDOMORPHIN-1 ===
+// Tyr-Pro-Trp-Phe-NH2 - highest affinity endogenous mu-opioid receptor ligand
+// SMILES: C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)N
+// Selective for mu receptors (same target as morphine)
+
+export const endomorphin1 = Fragment('C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)N');
+
+// === ENDOMORPHIN-2 ===
+// Tyr-Pro-Phe-Phe-NH2 - differs from endomorphin-1 at position 3 (Phe instead of Trp)
+// SMILES: C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)N
+// Also selective for mu receptors
+
+export const endomorphin2 = Fragment('C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)N');

package/test-integration/endogenous-opioids.test.js

@@ -0,0 +1,192 @@
+import { describe, test, expect } from 'bun:test';
+import { parse } from '../src/parser/index.js';
+import { stripExports, createFunction, executeCode } from './utils.js';
+
+const MET_ENKEPHALIN_SMILES = 'CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N';
+const LEU_ENKEPHALIN_SMILES = 'CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N';
+const ENDOMORPHIN1_SMILES = 'C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)N';
+const ENDOMORPHIN2_SMILES = 'C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)N';
+
+describe('Met-Enkephalin Integration Test', () => {
+  test('parses met-enkephalin', () => {
+    const ast = parse(MET_ENKEPHALIN_SMILES);
+    const obj = ast.toObject();
+    expect(obj).toMatchSnapshot();
+    expect(ast.smiles).toBe(MET_ENKEPHALIN_SMILES);
+  });
+
+  test('generates valid code via toCode()', () => {
+    const ast = parse(MET_ENKEPHALIN_SMILES);
+    const code = ast.toCode('v');
+    expect(code).toMatchSnapshot();
+  });
+
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(MET_ENKEPHALIN_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
+  test('generated code is valid JavaScript', () => {
+    const ast = parse(MET_ENKEPHALIN_SMILES);
+    const code = ast.toCode('v');
+    const executableCode = stripExports(code);
+
+    let factory;
+    expect(() => {
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
+    }).not.toThrow();
+    expect(typeof factory).toBe('function');
+  });
+
+  test('codegen round-trip: generated code produces valid SMILES', () => {
+    const ast = parse(MET_ENKEPHALIN_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    const executableCode = stripExports(code);
+
+    const varMatch = code.match(/export const (v\d+) = /g);
+    const lastVar = varMatch ? varMatch[varMatch.length - 1].match(/export const (v\d+)/)[1] : 'v1';
+
+    const reconstructed = executeCode(executableCode, lastVar);
+
+    expect(reconstructed.smiles).toBe(MET_ENKEPHALIN_SMILES);
+  });
+});
+
+describe('Leu-Enkephalin Integration Test', () => {
+  test('parses leu-enkephalin', () => {
+    const ast = parse(LEU_ENKEPHALIN_SMILES);
+    const obj = ast.toObject();
+    expect(obj).toMatchSnapshot();
+    expect(ast.smiles).toBe(LEU_ENKEPHALIN_SMILES);
+  });
+
+  test('generates valid code via toCode()', () => {
+    const ast = parse(LEU_ENKEPHALIN_SMILES);
+    const code = ast.toCode('v');
+    expect(code).toMatchSnapshot();
+  });
+
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(LEU_ENKEPHALIN_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
+  test('generated code is valid JavaScript', () => {
+    const ast = parse(LEU_ENKEPHALIN_SMILES);
+    const code = ast.toCode('v');
+    const executableCode = stripExports(code);
+
+    let factory;
+    expect(() => {
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
+    }).not.toThrow();
+    expect(typeof factory).toBe('function');
+  });
+
+  test('codegen round-trip: generated code produces valid SMILES', () => {
+    const ast = parse(LEU_ENKEPHALIN_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    const executableCode = stripExports(code);
+
+    const varMatch = code.match(/export const (v\d+) = /g);
+    const lastVar = varMatch ? varMatch[varMatch.length - 1].match(/export const (v\d+)/)[1] : 'v1';
+
+    const reconstructed = executeCode(executableCode, lastVar);
+
+    expect(reconstructed.smiles).toBe(LEU_ENKEPHALIN_SMILES);
+  });
+});
+
+describe('Endomorphin-1 Integration Test', () => {
+  test('parses endomorphin-1', () => {
+    const ast = parse(ENDOMORPHIN1_SMILES);
+    const obj = ast.toObject();
+    expect(obj).toMatchSnapshot();
+    expect(ast.smiles).toBe(ENDOMORPHIN1_SMILES);
+  });
+
+  test('generates valid code via toCode()', () => {
+    const ast = parse(ENDOMORPHIN1_SMILES);
+    const code = ast.toCode('v');
+    expect(code).toMatchSnapshot();
+  });
+
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(ENDOMORPHIN1_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
+  test('generated code is valid JavaScript', () => {
+    const ast = parse(ENDOMORPHIN1_SMILES);
+    const code = ast.toCode('v');
+    const executableCode = stripExports(code);
+
+    let factory;
+    expect(() => {
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
+    }).not.toThrow();
+    expect(typeof factory).toBe('function');
+  });
+
+  test('codegen round-trip: generated code produces valid SMILES', () => {
+    const ast = parse(ENDOMORPHIN1_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    const executableCode = stripExports(code);
+
+    const varMatch = code.match(/export const (v\d+) = /g);
+    const lastVar = varMatch ? varMatch[varMatch.length - 1].match(/export const (v\d+)/)[1] : 'v1';
+
+    const reconstructed = executeCode(executableCode, lastVar);
+
+    expect(reconstructed.smiles).toBe(ENDOMORPHIN1_SMILES);
+  });
+});
+
+describe('Endomorphin-2 Integration Test', () => {
+  test('parses endomorphin-2', () => {
+    const ast = parse(ENDOMORPHIN2_SMILES);
+    const obj = ast.toObject();
+    expect(obj).toMatchSnapshot();
+    expect(ast.smiles).toBe(ENDOMORPHIN2_SMILES);
+  });
+
+  test('generates valid code via toCode()', () => {
+    const ast = parse(ENDOMORPHIN2_SMILES);
+    const code = ast.toCode('v');
+    expect(code).toMatchSnapshot();
+  });
+
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(ENDOMORPHIN2_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
+  test('generated code is valid JavaScript', () => {
+    const ast = parse(ENDOMORPHIN2_SMILES);
+    const code = ast.toCode('v');
+    const executableCode = stripExports(code);
+
+    let factory;
+    expect(() => {
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
+    }).not.toThrow();
+    expect(typeof factory).toBe('function');
+  });
+
+  test('codegen round-trip: generated code produces valid SMILES', () => {
+    const ast = parse(ENDOMORPHIN2_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    const executableCode = stripExports(code);
+
+    const varMatch = code.match(/export const (v\d+) = /g);
+    const lastVar = varMatch ? varMatch[varMatch.length - 1].match(/export const (v\d+)/)[1] : 'v1';
+
+    const reconstructed = executeCode(executableCode, lastVar);
+
+    expect(reconstructed.smiles).toBe(ENDOMORPHIN2_SMILES);
+  });
+});

package/test-integration/hypertension-medication.test.js

@@ -21,6 +21,12 @@ describe('Telmisartan Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(TELMISARTAN_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(TELMISARTAN_SMILES);
     const code = ast.toCode('v');
@@ -28,14 +34,14 @@ describe('Telmisartan Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(TELMISARTAN_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);
@@ -61,6 +67,12 @@ describe('Losartan Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(LOSARTAN_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(LOSARTAN_SMILES);
     const code = ast.toCode('v');
@@ -68,14 +80,14 @@ describe('Losartan Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(LOSARTAN_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);
@@ -101,6 +113,12 @@ describe('Valsartan Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(VALSARTAN_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(VALSARTAN_SMILES);
     const code = ast.toCode('v');
@@ -108,14 +126,14 @@ describe('Valsartan Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(VALSARTAN_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);
@@ -141,6 +159,12 @@ describe('Irbesartan Integration Test', () => {
     expect(code).toMatchSnapshot();
   });
 
+  test('generates valid verbose code via toCode()', () => {
+    const ast = parse(IRBESARTAN_SMILES);
+    const code = ast.toCode('v', { verbose: true });
+    expect(code).toMatchSnapshot();
+  });
+
   test('generated code is valid JavaScript', () => {
     const ast = parse(IRBESARTAN_SMILES);
     const code = ast.toCode('v');
@@ -148,14 +172,14 @@ describe('Irbesartan Integration Test', () => {
 
     let factory;
     expect(() => {
-      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', executableCode);
+      factory = createFunction('Ring', 'Linear', 'FusedRing', 'Molecule', 'RawFragment', 'Fragment', executableCode);
     }).not.toThrow();
     expect(typeof factory).toBe('function');
   });
 
   test('codegen round-trip: generated code produces valid SMILES', () => {
     const ast = parse(IRBESARTAN_SMILES);
-    const code = ast.toCode('v');
+    const code = ast.toCode('v', { verbose: true });
     const executableCode = stripExports(code);
 
     const varMatch = code.match(/export const (v\d+) = /g);

package/test-integration/local-anesthetics.smiles.js

@@ -2,6 +2,7 @@
 // Pain relief through nerve block or topical application
 
 import { Fragment } from 'smiles-js';
+import { Ring, Linear, Molecule } from 'smiles-js';
 
 // === LIDOCAINE ===
 // Amide-type local anesthetic (first of this class)
@@ -15,6 +16,38 @@ export const lidocaine = Fragment('CCN(CC)CC(=O)NC1=C(C)C=CC=C1C');
 
 export const bupivacaine = Fragment('CCCCN1CCCCC1C(=O)NC2=C(C)C=CC=C2C');
 
+// Refactored from bupivacaine:
+export const bupivacaine1 = Linear(['C', 'C', 'C', 'C']);
+export const bupivacaine2 = Ring({ atoms: 'C', size: 6 });
+export const bupivacaine3 = bupivacaine2.substitute(1, 'N');
+export const bupivacaine4 = Linear(['C', 'N']);
+export const bupivacaine5 = Linear(['O'], ['=']);
+export const bupivacaine6 = bupivacaine4.attach(1, bupivacaine5);
+export const bupivacaine7 = Ring({
+  atoms: 'C', size: 6, ringNumber: 2, bonds: ['=', null, '=', null, '=', null],
+});
+export const bupivacaine8 = Linear(['C']);
+export const bupivacaine9 = bupivacaine7.attach(2, bupivacaine8);
+export const bupivacaine10 = Linear(['C']);
+export const bupivacaine11 = Molecule([
+  bupivacaine1, bupivacaine3, bupivacaine6, bupivacaine9, bupivacaine10,
+]);
+
+// Refactored from bupivacaine:
+export const b1 = Fragment('CCCC');
+export const b2 = Fragment('C1CCCCC1');
+export const b3 = Fragment('N1CCCCC1');
+export const b4 = Fragment('CN');
+export const b5 = Linear(['O'], ['=']);
+export const b6 = b4.attach(1, b5);
+export const b7 = Fragment('C2=CC=CC=C2');
+export const b8 = Fragment('C');
+export const b9 = b7.attach(2, b8);
+export const b10 = Fragment('C');
+export const b11 = Molecule([
+  b1, b3, b6, b9, b10,
+]);
+
 // === ROPIVACAINE ===
 // Similar to bupivacaine but with n-propyl instead of n-butyl
 // SMILES: CCCN1CCCCC1C(=O)NC2=C(C)C=CC=C2C