MantisBT - Rosetta
View Issue Details
0000328Rosetta[All Projects] Input Handlingpublic2014-03-27 10:572014-03-27 10:57
rmoretti 
 
normalminoralways
newopen 
 
 
all
na
0000328: Ligands will all atoms incorrectly named cause Rosetta error.
If you have a (non-polymeric) ligand in your PDB, but you don't have any of the appropriately named atoms, Rosetta will attempt to put the ligand in the pose (as opposed to discarding/ignoring it), but when it tries to fill the missing atoms it won't have anything to anchor on, so it will just spin helplessly until it errors out with a somewhat obtuse error message.
Take a structure with a non-polymeric ligand. Rename all the atoms in the PDB to something else. Try to score it in Rosetta.
No tags attached.
Issue History
2014-03-27 10:57rmorettiNew Issue

There are no notes attached to this issue.