Dear Shaozhen, You may try: from rdkit.Chem import AllChem from rdkit import Chem m1 = Chem.MolFromSmarts('[*:1]-[C;H0;+0:2](-[*:3])=[O;H0;+0:4]') AllChem.Compute2DCoords(m1) m1.UpdatePropertyCache() fp1 = AllChem.GetMorganFingerprint(m1,2) print (fp1)
I hope this works for you. Best regards, Omar On Tue, May 12, 2020 at 1:34 PM 丁邵珍 <164362...@qq.com> wrote: > Dear Developers: > I want to calculate the Morgan Fingerprint of a molecule smart, so I ran > the code shown below. > > from rdkit.Chem import AllChem > from rdkit import Chem > m1 = Chem.MolFromSmarts('[*:1]-[C;H0;+0:2](-[*:3])=[O;H0;+0:4]') > print (m1) > fp1 = AllChem.GetMorganFingerprint(m1,2) > print (fp1) > > However, it raised error. > Could you help me to solve this issue? > The version of rdkit installed in my computer is 2019.03.01. > > Thanks a lot > Best wishes. > shaozhen > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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