Hi, I had a similar issue and my recollection is that it's a hardcoded limit in OpenBabel. Not sure how feasible would be to remove or extend this limit, but in the meantime I had to find workarounds to get the job done.
The best solution for me was to write a file parser to process a chain at the time. So far it worked fairly well. Writing a single Mol2 output is not feasible with this method, but you could write a PDB by concatenating the single-chain outputs with minimum effort. Hope this helps. S ---- Stefano Forli, PhD Staff Scientist Molecular Graphics Laboratory Dept. of Integrative Structural and Computational Biology, MB-112F The Scripps Research Institute 10550 North Torrey Pines Road La Jolla, CA 92037-1000, USA. tel: (858) 784-2055 fax: (858) 784-2860 email: fo...@scripps.edu http://www.scripps.edu/~forli/ ________________________________________ From: Browning Nicholas John [nicholas.brown...@epfl.ch] Sent: Tuesday, February 10, 2015 7:13 AM To: openbabel-devel@lists.sourceforge.net Cc: Da Silva Perez Marta Andreia Subject: [OpenBabel-Devel] Mol2 atom number restriction Hi All, It seems to me that there is a restriction on the number of atoms (~1000) OB can handle when using mol2 file format. I know this is also true for SMILES and InChI however this doesn't make much sense for mol2. I currently do mutations/atom manipulations with large proteins with non-standard residues, so its a requirement that I load molecules with formally defined bonding. Loading with PDB leads to incorrect bonding when I attempt to dump out after modifications. Can anyone offer any solutions? Nick ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel