About Extracting 3D Information from SDF #387
Ranceeeee
started this conversation in
PCQM4M-LSC
Replies: 0 comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
-
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
Beta Was this translation helpful? Give feedback.
All reactions