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superpose.py

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    • Gerardo Tauriello's avatar
    SCHWED-2440: use "peptide" flag to filter chains in mol.alg.Superpose.
    Gerardo Tauriello authored 
    This changes behaviors in MatchResidueByLocalAln and MatchResidueByGlobalAln (
or Superpose with match = local-aln or global-aln) which previously failed for
non-"protein" chains (i.e. anything w/o peptide bonds). Now, amino acid chains
without peptide bonds (e.g. CA-only) are acceptable and other chains (e.g.
ligands / water) are skipped correctly.
    5ae2da3f
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    Gerardo Tauriello's avatar 5ae2da3f
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    superpose.py 12.75 KiB