ihmwg / python-ihm

Python package for handling IHM mmCIF and BinaryCIF files
MIT License
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Read entity.type from input files #129

Closed benmwebb closed 6 months ago

benmwebb commented 6 months ago

We currently assign an entity's type (e.g. polymer, water) based on its chemical components. However, there are some cases where this is ambiguous - read entity.type from the input file to resolve this ambiguity. We already do this, for example, to determine whether an entity containing a single amino acid is a polymer or non-polymer.