Sorry:
the atom line should be:
Field name, atom number, atom name, residue name, residue number, x, y, z,
charge, radius, element
// OR
Field name, atom number, atom name, /residue name/, chain id, residue
number, X, Y, Z, chg, rad, element
so the fix should be:
if (vs.size() == *11*)
Dear all,
I observed an erroneus parsing of /pqr/ files by openbabel.
Even while reading files created by openbabel itself, atom charges are lost.
I am not a C programmer, but I think the problem is in the file:
src/formats/pqrformat.cpp
at the functions /parseAtomCharge/ (line 186) and /parseAt
