Package: openbabel Version: 2.0.2-1 Severity: normal Hello,
$ babel JINGAO.pdb JINGAO.txyz JINGAO.pdb and JINGAO.txyz in attachment. the pdb file contain a bond between atom 12 and 13, and another bond between bond 13 and 14. he declare these bonds in the `CONECT' section near the bottom of the pdb file. but the output txyz file lost these two bonds. the JINGAO.pdb is come from the Cambridge Crystal Database JINGAO.cif and convert from cif to pdb with mercury provided by ccdc. the bond length between 12,13 is 1.397 A the bond length between 13,14 is 1.469 A -- System Information: Debian Release: lenny/sid APT prefers unstable APT policy: (500, 'unstable') Architecture: i386 (i686) Kernel: Linux 2.6.20-16-generic (SMP w/2 CPU cores) Locale: LANG=en_US.UTF-8, LC_CTYPE=en_US.UTF-8 (charmap=UTF-8) Shell: /bin/sh linked to /bin/bash Versions of packages openbabel depends on: ii libc6 2.6.1-1+b1 GNU C Library: Shared libraries ii libgcc1 1:4.2.1-4 GCC support library ii libopenbabel1 2.0.2-1 Convert and manipulate chemical da ii libstdc++6 4.2.1-4 The GNU Standard C++ Library v3 ii zlib1g 1:1.2.3.3.dfsg-5 compression library - runtime openbabel recommends no packages. -- no debconf information -- LI Daobing
JINGAO.pdb
Description: Protein Databank data
JINGAO.txyz
Description: Binary data
