Add MOL data type design document - #30
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Introduce design doc for the MOL (Molecule) data type in Milvus, covering molecular storage (SMILES/pickle dual representation), RDKit CGO integration, MOL_CONTAINS substructure/superstructure expression, MOL_PATTERN index, MolFingerprint function, and bulk import support. Signed-off-by: xiejh <862103595@qq.com>
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| **pymilvus usage:** | ||
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| ```python | ||
| from pymilvus import MilvusClient, DataType |
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The example imports only MilvusClient and DataType, but later calls function_type=FunctionType.MolFingerprint; copy-pasting this snippet will raise NameError: name 'FunctionType' is not defined before collection creation. Adding FunctionType to the import is necessary for the documented setup flow to run as written.
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| Proxy: checkMOLFieldData() | ||
| - Validates each SMILES via ConvertSMILESToPickle() | ||
| - Replaces MolSmilesData with MolData (pickle bytes) in-place |
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The insert flow says checkMOLFieldData() replaces MolSmilesData with pickle MolData in place, but the later MolFingerprint section says insert fingerprint generation reads from MolSmilesData; these statements are mutually exclusive. If the flow is followed literally, ProcessInsert() loses its documented input when fingerprint functions are enabled, so the document should align on one source (or explicitly describe preservation/conversion steps).
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Summary
Design document for the new MOL (Molecule) data type in Milvus, enabling native cheminformatics support.
Key features covered:
DataType.Mol = 27): SMILES input / RDKit binary pickle storage (dual representation)FunctionType.MolFingerprint = 5): Auto-generate Morgan/MACCS/RDKit fingerprints as BinaryVector for similarity searchRelated Work
This design has been implemented across the following PRs in milvus-io/milvus: