smi2sdf3d
smi2sdf3d copied to clipboard
Published
20 hours ago •
UnixJunkie
UnixJunkie
3D diverse conformers generation using rdkit
Results
4
smi2sdf3d issues
Sort by
recently updated
recently updated
newest added
would allow to throw away the FF optimization pass, if I understand well
feature
prio 1
quality, diversity and speed, as in their paper
performance
quality
cf. https://nbviewer.jupyter.org/github/iwatobipen/chemo_info/blob/master/rdkit_notebook/rdkit_3d.ipynb for code example
feature
show all conformers of one molecule in a separate pymol if that's possible
feature