search

radifar / PyPLIF-HIPPOS

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
https://pyplif-hippos.readthedocs.io
Other
27 stars 8 forks source link

hippos-genref issue #11

Open imeldp96 opened 10 months ago

imeldp96 commented 10 months ago

Traceback (most recent call last): File "/home/inthanu/anaconda3/envs/hippos/bin/hippos-genref", line 10, in sys.exit(main()) ^^^^^^ File "/home/inthanu/anaconda3/envs/hippos/lib/python3.12/site-packages/pyplif_hippos/hippos_genref.py", line 19, in main bitstrings = get_refbitstring(genref_config) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/inthanu/anaconda3/envs/hippos/lib/python3.12/site-packages/pyplif_hippos/ifp_processing.py", line 189, in get_refbitstring residue_list[i][name] = Residue(proteinmol, name, num, custom_settings) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/inthanu/anaconda3/envs/hippos/lib/python3.12/site-packages/pyplif_hippos/ifp_processing.py", line 550, in init self.atomGroup[interaction] = [self.heavyatoms[idx] for idx in atomIDs]


IndexError: list index out of range

this is my config file
`residue_name    TYR166 HIS201 LEU596 SER599 TRP602 TRP606 ARG702 ASP797 CYS799 TYR800 TRP803 TYR861 HIS862 TYR865
residue_number  166 201 596 599 602 606 702 797 799 800 803 861 862 865

proteins        1LD8.mol2
ligands         nat/out_1LD8_nat_ligand_1.mol2

outfile         ref-1ld8-results.txt`