CA
is the standard name for the α-carbon. Example uses of atom names in Rosetta/pyrosetta include setting constraints, using a params file for a custom ligand and so forth. However, RDKit is a bit of a nuisance with atom names as it is not a central feature, but a feature added for PDB files that is not too well documented.A segfault and NaN driven series of disconnected ideas, analyses and just plain silly posts about computational biochemistry, synthetic biology and microbiology.
Wednesday, 18 March 2020
Atom names purely in RDKit
For some applications, such as PyMOL scripts or Rosetta, atom names are really important, say
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