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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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Convert voxel to the molecule #1026

Closed mkoohim closed 2 years ago

mkoohim commented 2 years ago

Hi, I am wondering if there is any way to convert back the voxel to the original molecule?

suppose i built the mol_voxel: mol_vox, mol_centers, mol_N = getVoxelDescriptors(mol, boxsize=[10, 10, 10], voxelsize=1, center=ca_center)

is there any way to convert back mol_voxto mol?

stefdoerr commented 2 years ago

No sorry, we don't have such functionality. It's not trivial anyway since the contributions of atoms are summed in the voxels.