Open drorhunvural opened 1 year ago
Is it possible to get 3D coordinates of ligand using CID or SID?
Approach-1
import pubchempy as pcp pcp.download('SDF', '4369521.sdf', 4369521, 'cid',overwrite=True)
Approach-2
c = pcp.Compound.from_cid(4369521) coords = [(c.x, c.y, c.z) for c in c.atoms] print(coords)
In both solutions above, they give the result in 2 dimensions (2D).
I get an error when I try a code like below
import pubchempy as pcp pcp.download('SDF', '4369521.sdf', 4369521, 'cid',overwrite=True, record_type = '3d')
I'm sure this topic will be useful for this highly sought-after question on the internet.
I am also facing the same issue. Did you happen to resolve it?
Is it possible to get 3D coordinates of ligand using CID or SID?
Approach-1
Approach-2
In both solutions above, they give the result in 2 dimensions (2D).
I get an error when I try a code like below
I'm sure this topic will be useful for this highly sought-after question on the internet.