Describe the bug
ligand pose is wrong or move out the pocket
Uni-Mol Version
uni-mol docking v2
Expected behavior
I use internal case to test unimol docking v2.
But I found the so many ligand move out the pocket. It's a terrible mistake. But the pose is beautiful.
And then I try to close the clash fix function, I found the pose is so bad, some molecular pose is like a line. Then I check the code, I found the clash fix function use pose alignment and try to clean the clash by moving the position?
So that's why the molecular move out the pocket?
If it's true, maybe that means unimol docking v2 can't generate the correct pose, all the magic is the post process function.
I use generation conformation by rdkit for input . Did I do something wrong? If not, do you have any plan to update the model and improve the quality of pose?
To Reproduce
No response
Environment
No response
Additional Context
No response
Describe the bug
ligand pose is wrong or move out the pocket
Uni-Mol Version
uni-mol docking v2
Expected behavior
I use internal case to test unimol docking v2.
But I found the so many ligand move out the pocket. It's a terrible mistake. But the pose is beautiful.
And then I try to close the clash fix function, I found the pose is so bad, some molecular pose is like a line. Then I check the code, I found the clash fix function use pose alignment and try to clean the clash by moving the position?
So that's why the molecular move out the pocket?
If it's true, maybe that means unimol docking v2 can't generate the correct pose, all the magic is the post process function.
I use generation conformation by rdkit for input . Did I do something wrong? If not, do you have any plan to update the model and improve the quality of pose?
To Reproduce
No response
Environment
No response
Additional Context
No response