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adalke avatar adalke commented on September 27, 2024

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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cdvonbargen avatar cdvonbargen commented on September 27, 2024

@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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adalke avatar adalke commented on September 27, 2024

What about using tab as the delimiter?

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Jha-Prajjwal avatar Jha-Prajjwal commented on September 27, 2024

@adalke yup, the tab delimiter would work for our use case. Thanks!

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