Audrius Kalpokas

icon location Edinburgh icon location Full time alchemist & PhD student @michellab - Developing FEP protocols for drug discovery.

Results 2 comments of Audrius Kalpokas

[BUG] mol.move().align() fails to align two proteins

I have been able to temporarily circumnavigate the issue by extracting all of the residues from both proteins, aligning them individually and then using the updated coordinates to update the...

[BUG] mol.move().align() fails to align two proteins

Closing as per-residue-alignment code has been added to BioSimSpace