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#167 obgen output options for
I'd like to see more output options with Obgen. It's a really handy tool for me but I feel I am limited by the formatting of the output...
- Whenever I use obgen to convert SMILES strings --> .sdf files; I notice that the the automatically generated ID for the smiles string is not completely unique. I run a script directing obgen to process 100 files at a time in 200 parallel sessions - as a result if all sessions start at the same time I see block repeats of the same ID e.g. 'OpenBabel08061310513D'
I would love to see a simple implementation of a unique ID generator - or perhaps even a way to read in names.
Energy minimization steps and other forcefield parameters would also be nice to specify asides from default settings.
The sdf output file is not correctly formatted, the molecule data sections contain a space at the start of the file, which makes it uninterpretable for consistent conversion to other file formats. I spend most of my time editing dodgy output files with lengthy and inelegant sed/awk/perl commands.