标题: openbabel转化xyz文件报警会不会影响结果文件 [打印本页] 作者Author: GHL 时间: 2022-11-1 12:50 标题: openbabel转化xyz文件报警会不会影响结果文件 采用openbabel将pdb文件转化为xyz文件，转化成功，但是末尾会出现报警信息Open Babel Warning in OpenBabel::parseAtomRecord
WARNING: Problems reading a PDB file
Problems reading a HETATM or ATOM record.
According to the PDB specification,
columns 77-78 should contain the element symbol of an atom.
but OpenBabel found 'H ' (atom 29)
1 molecule converted
或者
Open Babel Warning in OpenBabel::OBMol::PerceiveBondOrders
Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders (title is Dp.pdb)