Resending without attachment. Get 2MAL.pdb from PDB if interested. On 10/09/2013 03:08 AM, Noel O'Boyle wrote: > I didn't notice any InChI limit at 1000 atoms.
dmaziuk@stingray:/var/tmp$ .babel/bin/obabel -version No input file or format spec or possibly a misplaced option. Most options must come after the input files. (-i -o -O -m can be anywhwere.) Open Babel 2.3.2 -- Apr 23 2013 -- 15:48:48 Usage: obabel [-i<input-type>] <infilename> [-o<output-type>] -O<outfilename> [Options] Try -H option for more information. dmaziuk@stingray:/var/tmp$ .babel/bin/obabel -ipdb 2mal.pdb -oinchi -O2mal.inchi ============================== *** Open Babel Warning in InChI code 2mal.pdb :Too many atoms ============================== *** Open Babel Error in InChI code InChI generation failed 0 molecules converted -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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