PDB-REDO / dssp

Application to assign secondary structure to proteins
BSD 2-Clause "Simplified" License
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PDB2Cif error #43

Closed Yiqiu-Zhang closed 2 years ago

Yiqiu-Zhang commented 2 years ago

Hi I am using mkdssp for my own database. For some pdb files the server gives the massage below. can you tell me what is causing it? Thanks a lot. mkdssp: /libcifpp/src/PDB2Cif.cpp:5512: PDBFileParser::ParseCoordinate(int)::<lambda(atomRec&, atomRec&)>: Assertion `d != 0' failed.

mhekkel commented 2 years ago

Most likely you are trying to read a PDB file containing atom numbers that are not unique.

May I suggest you start using mmCIF files instead of PDB files?