Sherif Elsabbagh

Understanding models results

3

Hi, I have a question related to results of model building. In the statistics file, I can see a line like this cdk8 t1_f7_p0 36 11 94 131 0.766 0.383...

TypeError: _get_features_atom_ids() missing 1 required positional argument: 'smarts_features'

20

Hi, I managed to install the package, but when i run md2pharm using the command md2pharm -i md_center.xtc -t pharmd.pdb -s 10 -g LIG -o pharmaco/frames.pdb i got the message:...

Hi.. I now installed the tool and want to see how use it. I did MD simulation for a protein using gromacs.. Should I use both pdb file and xtc...

it seems that pharmd installs psearch from the masters branch. so, when I did the get_scores, it said that "no module named psearch.database". I tried to play around, and found...