Some binding complexes have PDB/SDF files in the database but not in the CSV file

[weitse-hsu]

Hi PDBbind-Opt Team,
I noticed that some binding complexes were present in the downloaded PDBbind-Opt database (which contains subfolders including pdbbind_opt_poly and pdbbind_opt_sm) but not in the CSV file pdbbind_opt.csv. The database contains 27613 binding complexes in total, while the CSV file has only 27609 entries (and 27609 is also the number reported in the paper as the size of the dataset).

The four entries missing from the CSV file include

• Two entries from 2izx
• One entry from 1rtf
• One entry from 6eiz

While this minor difference doesn't really impact my work in training scoring functions since I can exclude the four cases from my training set, I wanted to bring this to your attention for your records and any necessary corrections.

Thanks a lot!