Comments (4)
Likely not. The input structures are re-canonicalized to SMILES before use, and the canonical fragmentation and re-assembly code depends very heavily on the SMILES syntax.
Thus, basically all of the extended properties from CXSMILES cannot be preserved.
Why specifically do you want CXSMILES as input?
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@adalke -- I think the request is simply to make sure the csv parsing doesn't choke on CXSMILES rather than do anything interesting with the extension. In general, we're hoping to make sure that enhanced stereo features are preserved, but that feels like a separate request from csv failures.
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What about using tab as the delimiter?
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@adalke yup, the tab delimiter would work for our use case. Thanks!
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Related Issues (20)
- sqlite3.OperationalError: database or disk is full when indexing HOT 8
- To increase the max_rotatable_bonds? HOT 2
- How to get environment smiles? HOT 3
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- cannot fix the AttributeError: module '__main__' has no attribute '__spec__' HOT 2
- store fragments in a SQLite db instead of JSON-Lines HOT 2
- Use SQLAlchemy to work with the database HOT 1
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- Which "cut-smarts" patterns (i.e. fragmentation parameters) are used by default for Transform function? HOT 1
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- AttributeError: module '__main__' has no attribute '__spec__'
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- Turning on --property flag leading to a smaller number of transformed structures
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