smiles-js 1.0.1 → 1.0.2

package/.claude/settings.local.json

@@ -20,7 +20,9 @@
       "Bash(move atorvastatin-synthesis.js docs )",
       "Bash(move:*)",
       "Bash(move sildenafil-synthesis.js docs )",
-      "Bash(move ritonavir-synthesis.js docs )"
+      "Bash(move ritonavir-synthesis.js docs )",
+      "Bash(gh run list:*)",
+      "Bash(echo:*)"
     ]
   }
 }

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "smiles-js",
-  "version": "1.0.1",
+  "version": "1.0.2",
   "description": "A JavaScript library for building molecules using composable fragments",
   "type": "module",
   "main": "src/index.js",

package/src/common.js

@@ -0,0 +1,48 @@
+/**
+ * Common molecular fragments and functional groups
+ * Pre-built fragments for frequently used chemical structures
+ */
+
+import { Fragment, Ring } from './index.js';
+
+// Common functional groups
+export const methyl = Fragment('C');
+export const ethyl = Fragment('CC');
+export const propyl = Fragment('CCC');
+export const isopropyl = Fragment('C(C)C');
+export const butyl = Fragment('CCCC');
+export const tert_butyl = Fragment('C(C)(C)C');
+
+export const hydroxyl = Fragment('O');
+export const amino = Fragment('N');
+export const carboxyl = Fragment('C(=O)O');
+export const carbonyl = Fragment('C=O');
+export const ester = Fragment('C(=O)O');
+export const ether = Fragment('O');
+export const aldehyde = Fragment('C=O');
+export const ketone = Fragment('C(=O)C');
+
+export const phenyl = Fragment('c1ccccc1');
+export const benzyl = Fragment('Cc1ccccc1');
+
+// Common rings
+export const benzene = Ring('c', 6);
+export const cyclohexane = Ring('C', 6);
+export const cyclopentane = Ring('C', 5);
+export const pyridine = Ring({ atoms: 'ccncc', bonds: '=::=:' });
+export const furan = Ring({ atoms: 'ccoc', bonds: '=::=' });
+export const pyrrole = Ring({ atoms: 'ccnc', bonds: '=::=' });
+export const imidazole = Ring({ atoms: 'cncc', bonds: ':=::' });
+
+// Halides
+export const fluoro = Fragment('F');
+export const chloro = Fragment('Cl');
+export const bromo = Fragment('Br');
+export const iodo = Fragment('I');
+
+// Other common groups
+export const nitro = Fragment('N(=O)=O');
+export const cyano = Fragment('C#N');
+export const sulfhydryl = Fragment('S');
+export const sulfonyl = Fragment('S(=O)(=O)');
+export const phosphate = Fragment('P(=O)(O)O');