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molstar / molstar

A comprehensive macromolecular library
https://molstar.org
MIT License
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Support exporting non-bonded interactions #121

Open arose opened 3 years ago

arose commented 3 years ago

Add support for exporting non-bonded interactions as part of the Structure mmCIF exporter. This needs cifExport support in src/mol-model-props/computed/interactions.ts. With that src/mol-model/structure/export/mmcif.ts can be used.

xiaojoey commented 3 years ago

I'm looking to integrate molstar into my webapp and was wondering how these non-bonded interactions are generated. Are they pre-computed or are they calculated inside molstar?

dsehnal commented 3 years ago

They are computed here.

If would be possible to extend this to include user/format-provided ones as well.