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Add support for loading partial charges from SDF tags using new standard #250
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Test suggestions from John:
I think this is exactly how we should go about this. |
Some notes as I move towards implementing this: We will assume that partial charges should be written to a It will generally follow the spec laid out here: rdkit/rdkit#2297 |
Note: Keep a record of what we end up calling the partial charge field in the table in #135 |
We should be sure to document (and version) the standard SDF tagging scheme for charges clearly in a readily accessible location so that it will be clear to other cheminformatics packages what the standard actually requires. |
The OE and RDK maintainers have agreed on a spec for storing partial charges in SDF. We should implement support for I/O of this data.
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