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kienerj / pycdxml

Tools to automatically convert and proccess cdx and cdxml files in python
GNU General Public License v3.0
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CDX to SDF #29

Closed suneelbvs closed 1 year ago

suneelbvs commented 1 year ago

Hi,

Is it possible to extract CDXML to SDF with text as properties?

Thanks in advance.

kienerj commented 1 year ago

Hi Suneel,That is currently not possible. However RDKit itself can now read cdxml files. You need to check if rdkit also reads in Properties (called annotations in cdxml) and if not make an issue.Note that there is a big difference between proper annotations and just some text below a molecule in cdxml. The later will never work eg it doesnt even work in chemdraw itself. If you want to export properties to sdf in chemdraw, you need to annotate the molecules. I hope that clarfies this topic.On Mar 24, 2023 21:26, "Dr. Suneel Kumar BVS" @.***> wrote: Hi, Is it possible to extract CDXML to SDF with text as properties? Thanks in advance.

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suneelbvs commented 1 year ago

Thank you and kudos to awesome work. It really saves lot of time for compchem. Im planning to share this package on my social network too.