[Dock-fans] Segfault -- wrong .mol2 file

Dmitry Osolodkin divanych at rambler.ru
Mon Jun 23 05:27:46 PDT 2008


Dear developers,

That's a small bug report which can be useful. When trying to dock a 
.mol2 file in which the atom numbers (the first column in ATOM block) 
start not from one but from another number (see attachment), the program 
gives such error message:

$ /data/soft/dock6.2/bin/dock6 -i dock_nrg.in -o divers.62.out
terminate called after throwing an instance of 'std::bad_alloc'
   what():  std::bad_alloc
Aborted

When trying to load this file in SYBYL8.0, the following error message 
appears: "ERROR: Bond 1 references unknown origin atom 24" and the 
molecule is loaded as a set of points without bonds.

Maybe it would be useful to handle this exception more gracefully?


Best regards,
Dmitry Osolodkin
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