search

drugdata / D3R

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.
Other
23 stars 10 forks source link

Week 26 5vyj takes hours to score by RMSD #150

Open j-wags opened 7 years ago

j-wags commented 7 years ago

This is because the ligand is glycine. The scorer doesn't distinguish between ligand and protein atoms in calculating all possible RMSDs.

j-wags commented 7 years ago

Some change since week 26 now has 5vyj only being assigned a hiResApo candidate. I don't know what happened here. Then, during genchallengedata, it is thrown out with the error 08/09/17 03:54:19: For this query protein: 5vyj, there is no protein sharing the LMCSS ligand with. Not able to generate Docking grid, pass for this case...

Not sure if this is fixed for the right reason. I'd need to track down the changes to blastnfilter that led to the new behavior in order to verify.