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DeepRank / pdb2sql

Fast and versatile biomolecular structure PDB file parser using SQL queries
https://pdb2sql.readthedocs.io
Apache License 2.0
24 stars 12 forks source link

structure similarity fails if the chains are not called A and B #49

Closed NicoRenaud closed 4 years ago

NicoRenaud commented 4 years ago

We should instead check which chains are present in the pdb (set(db.get('chainID'))) and if there are only 2 use those ones and if there are more than two raise a Warning