inantu
commented
2 months ago The following error which I encounter now
ValueError Traceback (most recent call last) Cell In[7], line 1 ----> 1 mol.run_res_based("/Users/nuryoncainan/foldxMacC11_0")
File ~/miniconda3/envs/DynaBench/lib/python3.8/site-packages/DynaBench/Tables.py:225, in dynabench.run_res_based(self, foldx_path) 223 self.foldx_path = foldx_path 224 self.rb_flag = True --> 225 c = self.ResidueBased(self.pdb_file, self.target_path, timestep= self.timestep, timeunit = self.time_unit, time_type=self.time_Type, stride=self.stride, job_path=self.job_path, foldx_path=foldx_path) 226 c.res_based_tbl() 227 c.interface_table()
File ~/miniconda3/envs/DynaBench/lib/python3.8/site-packages/DynaBench/Tables.py:439, in dynabench.ResidueBased.init(self, pdb_path, target_path, time_type, timestep, timeunit, stride, job_path, foldx_path) 432 self.rasam_array = freesasa.structureArray(pdb_path, 433 {'separate-chains': True, 434 'separate-models': True}) # rasc, len=402 435 self.rasac_array = freesasa.structureArray(pdb_path, 436 {'separate-chains': False, 437 'separate-models': True}) # rasm, len=201 --> 439 self.energies = self._res_en(pdb_path, job_path, foldx_path)
File ~/miniconda3/envs/DynaBench/lib/python3.8/site-packages/DynaBench/Tables.py:600, in dynabench.ResidueBased._res_en(inp_file, job_path, foldx_path) 597 #read outputs 599 for file in os.listdir(outputpath): --> 600 frame = int(file.split('.')[0].split('')[-2]) - 1 601 if frame not in result.keys(): 602 result[frame] = dict()
ValueError: invalid literal for int() with base 10: 'input'
At the step which use foldx for the calculations, I encountered the following error.