Hi, > MASTER 0 0 0 0 0 0 0 0 16 0 16 0 > END > ENDMDL > MODEL 3 > COMPND UNNAMED > AUTHOR GENERATED BY OPEN BABEL 2.3.0
I don't know if it will help, but the tag "END" should be the very last line of the PDB file. There is only one occurence of "END" per pdb file. http://www.wwpdb.org/documentation/format23/sect11.html And ENDMDL is at the end of each model. http://www.wwpdb.org/documentation/format23/sect9.html And I think that the COMPND and AUTHOR records are not allowed within the MODEL record - but won't matter that much, I think :) Normally, it's the same molecule / same author for each model, only the coordinates are modified. But could have e.g. (see http://www.wwpdb.org/documentation/format23/sect2.html) COMPND MOL_ID: 1; COMPND 2 HEMOGLOBIN; COMPND MOL_ID: 2; COMPND 2 BENZENE like in many PDB complex. Btw, compound name is lost when converting, with babel 2.2.3, .pdb to .smi or .sdf. But I never use pdb format as multi-mol file, and I always convert my protein-ligand pdb complex in mol2... :) Never used obminimize too. Regards, Pascal ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today http://p.sf.net/sfu/msIE9-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
