How to read sdf files using mordred to generate molecular descriptors?

mordred-descriptor / mordred

a molecular descriptor calculator

http://mordred-descriptor.github.io/documentation/master/

BSD 3-Clause "New" or "Revised" License

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How to read sdf files using mordred to generate molecular descriptors? #79

Open EswarKalaga opened 4 years ago

EswarKalaga commented 4 years ago

Hello All,

I am working on project where i am using ChemDraw to draw a chemical structure of a polymer and I am saving it as sdf file. Then I am trying to read the created sdf file using Jupyter notebook -Python 3.0, but I it could not read, Also where ever the examples of mordred files in this repository on reading molecules in SMILES format . So can anyone help me with how to read the sdf file formats. ?

Sincerely, Eswar

hori1537 commented 4 years ago

https://iwatobipen.wordpress.com/2016/12/13/build-regression-model-in-keras/

plkx commented 3 years ago

https://github.com/mordred-descriptor/mordred/issues/93#issuecomment-765016072

The above link provides an actual command example for an SDF. The file is an attachment to that thread.