Good afternoon,
Thank you for the amazing Haddock3. I used it for scoring already docked models. But, there is an issue that I faced when I ran it on a batch of pdb files using pdb_ensemble.py. I used “mdscoring” for scoring but still I got None instead of scores for too many complexes. Below is a part of the results that I got:
| mdscoring_1283.pdb | output_ensemble_2_982_haddock.pdb | None | -52.42295 |
|---|---|---|---|
| mdscoring_1268.pdb | output_ensemble_2_969_haddock.pdb | None | -51.466750000000005 |
| mdscoring_777.pdb | output_ensemble_2_526_haddock.pdb | None | -4.9204022599999995 |
| mdscoring_1202.pdb | output_ensemble_2_909_haddock.pdb | None | 11.91816 |
| mdscoring_643.pdb | output_ensemble_2_405_haddock.pdb | None | 885.8238799999999 |
| mdscoring_626.pdb | output_ensemble_2_40_haddock.pdb | None | 2699836.4326219996 |
| mdscoring_95.pdb | output_ensemble_2_1083_haddock.pdb | None | None |
| mdscoring_96.pdb | output_ensemble_2_1084_haddock.pdb | None | None |
| mdscoring_97.pdb | output_ensemble_2_1085_haddock.pdb | None | None |
| mdscoring_98.pdb | output_ensemble_2_1086_haddock.pdb | None | None |
| mdscoring_99.pdb | output_ensemble_2_1087_haddock.pdb | None | None |
| mdscoring_100.pdb | output_ensemble_2_1088_haddock.pdb | None | None |
| mdscoring_101.pdb | output_ensemble_2_1089_haddock.pdb | None | None |
how can I solve it?
Another concern that I have is that scores have a large range. for example, in above for one complex the score is -51.4667 and for the other complex the score is 2699836.4326.
So I am suspicious of the validity of those score.
Thank you so much for your help and taking time in advance.
