About Extracting 3D Information from SDF #387
Ranceeeee
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PCQM4M-LSC
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Hi OGB-LSC Team,
For PCQM4M-v2, I want to use the provided
pcqm4m-v2-train.sdf
.However, because I do not know much about chemistry and I am not familiar with RDkit toolkit, I do not know how to get 3D information from SDF. Here are some of my attempts. I'm not sure if I did it right.I first try GetPropNames() to get the list of the properties of mol.
But what I got was
{}
.Then I tried
mol.GetConformer().GetPositions()
and I can get the coordinates, but I'm not sure whether the coordinates are correct, because I don't particularly understand the specific meaning ofconformer
.Thanks
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