更新 'anatolia-modified.md'

anatolia-modified.md

@@ -57,4 +57,12 @@ Program：
 
 ![](https://1.bp.blogspot.com/-Oy8CsSp74EA/X3iRoN6aURI/AAAAAAAALqE/pPIPSDJjtm8Zo2swcTd1KiiJjZ0nB-q3gCLcBGAsYHQ/w640-h176/Pic%2B14.tif)
 
-#### 13C谱的个数
+#### 13C谱的个数
+
+#### 判断价键的旋转（rotateble bond）
+
+The original Veber papers (J. Med. Chem. 2002, 45, 2615) define what they consider to be a rotatable bond: Rotatable bonds were defined as any single bond, not in a ring, bound to a nonterminal heavy (i.e., non-hydrogen) atom. Excluded from the count were amide C-N bonds because of their high rotational energy barrier.
+
+使用rdkit的RotatableBondSmarts可以来判断哪些键是否是可以转动的。https://www.rdkit.org/docs/Cookbook.html
+
+