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Fix buffer overflow error in fpocket with the -d option
The buffer for env_atm filenames was too short for systems with > 9 pockets.
There's probably a better way to fix this than just increasing the buffer size
but this does the trick for all cases where I encountered the error.
Correct amino acid labels in fpocket descriptor output
The order of amino acid names in fpout.c did not match the hardcoded order in
aa.h. I spent two days looking for a reason as to why different amino acids
would be found by fpocket and dpocket (see bug 3), but it turns out it was
just a labeling error.
Correct the dpocket ASA calculation for implicit pockets near the ligand
The implicit pocket descriptors were being computed with
pdb_w_ligwhichresulted in different areas from fpocket because they are influenced by
nearby ligand atoms. There was no issue when no ligand was present bc the
pdbandpdb_w_ligdata structures are identical in that case. I could notfind any reason why ligand information would NEED to be present in that
part of set_descriptors(). The parts where explicit pocket information are
useful (example overlap calculations) should be unchanged.
Note that a similar issue seems to persist for explicit pocket definitions
and this might explain why the drug score for explicit pockets is always zero
(a bug reported elsewhere).
I tested all of these changes by running fpocket and dpocket on the same complex and its synthetic "apo" pdb. I then diffed all descriptors in stdout from fpocket -d and in dpout_fpocketp.txt (only for the pocket with the largest overlap). The results were identical for atleast 10 random pdbs curated in the HiQBind data set.