Fix issue #284 #287
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Fix issue #284 #287
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May 16, 2024
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This PR closes #284 by using SDF as the intermediate format for
antechamberif the original molecule was loaded from that format, otherwise PDB is used. This mirrors the functionality used for the OpenFF protocol. A more general solution could be to allow the user to specify the intermediate format, but I'm not sure if this is needed at this time.The fix has been tested by the author of issue #284. They are unable to share the molecule in question so I haven't added a unit test at this time.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@chryswoods