I find in a special case when a single-residue segment, which also contains only residue IDs of 1, is followed by another segment, the residue name of the current segment is assigned wrong as the following segment's first residue (residue ID being 1, too). It is because in function __init__() of <class Biomolecule> the algorithm is to compare only the residue IDs and the two consecutive residues having ID of 1 while belonging to different segments will both be assigned with the latter residue's name.
The attached zipped PDB is an example of this issue. The CAM residue (camphor) is identified by PDB2PQR as "HOH", unless its residue ID is changed to a different number (such as 9999).
p450_for_pdb2pqr.zip
Could you please take a look at the problem? Thank you very much.
Dear PDB2PQR Team,
I find in a special case when a single-residue segment, which also contains only residue IDs of 1, is followed by another segment, the residue name of the current segment is assigned wrong as the following segment's first residue (residue ID being 1, too). It is because in function
__init__()of<class Biomolecule>the algorithm is to compare only the residue IDs and the two consecutive residues having ID of 1 while belonging to different segments will both be assigned with the latter residue's name.The attached zipped PDB is an example of this issue. The CAM residue (camphor) is identified by PDB2PQR as "HOH", unless its residue ID is changed to a different number (such as 9999). p450_for_pdb2pqr.zip
Could you please take a look at the problem? Thank you very much.
Kind regards,
You