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  1. Mar 2020
  2. asteeves.github.io asteeves.github.io
    Measurement and plotting of coordinates in RDKit — steeveslab-blog
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    1. zhentg 20 Mar 2020
      GetDihedralConfDegree

      rdkit can measure dihedral. How to define the dihedral? seems user needs to provide 4 atom ids, but how to get the ids? Method 1. Use PyMOL to load the structure, and show label>Atom properties>Rank. Then the atom id will be labelled Method 2. Use SMARTS? How to?

      rdkit dihedral python
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    asteeves.github.io/blog/2015/01/13/measuring-in-rdkit/