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Hi, I am having a weird problem making ligand dictionary file
for a compound using CCP4I Monomer Library Sketcher. I make the compound in the Sketcher window and then click on
"Create Library Description" from File pull down menu. I enter the Unique identifier name and Full name (say ben for a benzene
ring). Then I run the job with Run Now command with default setting. It comes
back with the error that it could not read the file that was specified as the
Output Coordinate File for Idealized coordinates. When I check the log file it says Err: item_chem_comp_bond.comp_id:C2 not found in the monomer
list BLOCK : data_comp_ben This does not happen if I do not modify the compound in the
Sketcher window. But as soon as I change bond type to aromatic, things go
crazy. This is true even for a benzene ring. Is this a bug with the libcheck Or something? Thanks |