On 1/31/19 12:52 PM, Geoffrey Hutchison wrote: > Noel O'Boyle posted an article on SMILES -> SVG using Open Babel: > https://baoilleach.blogspot.com/2015/02/cheminformaticsjs-open-babel.html > <https://baoilleach.blogspot.com/2015/02/cheminformaticsjs-open-babel.html> > > I believe there's also some work using RDKit: > https://baoilleach.blogspot.com/2015/02/cheminformaticsjs-rdkit.html > <https://baoilleach.blogspot.com/2015/02/cheminformaticsjs-rdkit.html>
RDKit's current 2D optimization code tends to produce better results for more complex molecules, esp. w/ all protons drawn and labeled. On the flip side RDKit installation requires everything and the kitchen sink. I've 2+GB docker container with both, plus some python for generating pictures as above, from SDF/MOL input. With wsgi front-end and uwsgi running in the container. It'd take some python hacking to make it do what OP wants, if that's an option I can post the code (and, more importantly, answer questions about it). -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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