On Mon, Jul 25, 2022 at 6:00 PM Yuzhi Xu <yx2...@nyu.edu> wrote:
> Dear Sir or Madam
>
> Many thanks for your reading. I am a student who is using the rdkit as a
> vital tool in my work. I wonder if I could know how the
> GetMorganFingerprintAsBitVect function works. I noticed that there will be
> a rigid order of various smiles. And I wonder in this function how the
> order formed？Because I cannot find the detail in the website.
>
> For example, as to O=Cc1ccc(F)c([N+](=O)[O-])c1， the function fp =
> AllChem.GetMorganFingerprintAsBitVect(mol,radius=1, nBits=1024,
> bitInfo=info will show {39: ((6, 1),), 171: ((1, 1),), 356: ((0, 0), (5,
> 0), (10, 0)), 650: ((2, 0), (7, 0)), 694: ((6, 0),), 699: ((11, 1),), 715:
> ((3, 0),), 716: ((0, 1),), 726: ((8, 1), (9, 1)), 753: ((2, 1),), 816:
> ((10, 1),), 838: ((3, 1),), 849: ((4, 0), (8, 0), (9, 0)), 875: ((4, 1),),
> 904: ((11, 0),), 939: ((1, 0),), 1004: ((7, 1),), 1009: ((5, 1),)}， the
> （6，1）means the atom 6 and radius 1，I wonder how the order made and if there
> is another function can make the same order such as Chem.MolToSmiles（root=x）
>
> Best,
> Yuzhi
>
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