Full support of SDFiles

biotite-dev / biotite

A comprehensive library for computational molecular biology

https://www.biotite-python.org

BSD 3-Clause "New" or "Revised" License

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Full support of SDFiles #566

Closed padix-key closed 4 months ago

padix-key commented 5 months ago

Currently MolFile already has also rudimentary support for files in SDF format. However, there is no support for

multi-entry SDF files
metadata in SDF files

A new SDFile class should be able to solve this issue.

entropybit commented 5 months ago

My pull request https://github.com/biotite-dev/biotite/pull/418 should do just that when its done or am I missing something ? I will start working on that soon as I also need those functionalities. My apologies for taking so long.

padix-key commented 5 months ago

You are right, I forgot this PR exists. Since I also need support for multi-entry SDF files, I would git cherry-pick the your related commits from the PR and finalize the feature. Then you can still continue working on xyz and mol2 format.

entropybit commented 5 months ago

Okay, pleas do so. Essentially only reading the meta information into a dictionary was missing if I remember correctly.

padix-key commented 4 months ago

Fixed by #589.