The gro_hash method in folding/utils/ops.py encounters errors for certain proteins/DNA. This method is responsible for generating the hash for a specific gro file. It does this by parsing the .gro file, connecting the residue name, atom name, and residue number from each line together into a single string. The error arises because some of the atoms contain apostrophe's.
The goal for this issue is to increase the robustness of the gro_hash generator so that it can accommodate for cases like this.
Another goal for this issue is to track other errors.
schampoux
commented
4 months ago
The gro_hash method in
folding/utils/ops.pyencounters errors for certain proteins/DNA. This method is responsible for generating the hash for a specific gro file. It does this by parsing the.grofile, connecting the residue name, atom name, and residue number from each line together into a single string. The error arises because some of the atoms contain apostrophe's.The goal for this issue is to increase the robustness of the gro_hash generator so that it can accommodate for cases like this. Another goal for this issue is to track other errors.