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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

Issue49 #50

Closed NicoRenaud closed 4 years ago

NicoRenaud commented 4 years ago

We were not able to compute irsmd and lrmds with structure where the chains were not named A and B. This PR fixes that by first checking the name of the chains in the structure and by using these names for the calcluation. #49