Reply – Filter PDB with COMPND Identifier
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Filter PDB with COMPND Identifier
— by Jack Shultz-2 Jack Shultz-2
Trying to filter a PDB file starting with this compound

COMPND    omega_1
HETATM    1  C1  UNL     1       1.852  -3.133   1.682  1.00  0.00           C
HETATM    2  C2  UNL     1       0.996  -2.034   1.424  1.00  0.00           C
HETATM    3  C3  UNL     1       2.869  -2.681   2.494  1.00  0.00           C

I tried it two ways

[boincadm@vps Ambinter_LL_3D_1-1]$ babel -ipdb Ambinter_LL.pdb -opdb
omega_1.pdb --filter "COMPND='omega_1'"
0 molecules converted
52 info messages 12 audit log messages
[boincadm@vps Ambinter_LL_3D_1-1]$ babel -ipdb Ambinter_LL.pdb -opdb
omega_1.pdb --filter "title='omega_1'"
0 molecules converted
52 info messages 12 audit log messages



--
Jack

http://drugdiscoveryathome.com
http://hydrogenathome.org

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