Re: [Open Babel] Canonical SMILES with disconnected parts

Hi Tim, I was able to convert the problematic molecule to a SDF file and reproduce the error. Here's the test.sdf file. I used "obabel test.sdf -Otest.can". OpenBabel05311714443D 7 4 0 0 0 0 0 0 0 0999 V2000 1.6789 -1.95710.9205 Cl 0 5 0 0 0 0 0 0 0 0 0 0

Re: [Open Babel] Canonical SMILES with disconnected parts

Hi, I can't reproduce this. The order of fragments should be canonical (the algorithm takes this into account). What is the original source of the OBMol that gives a different result? For example, the following SMILES all convert to the same canonical form: ClCCl.O.[Cl-] O.ClCCl.[Cl-]

Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found.

I've rebuilt the Python 2.7 packages for Windows (the rest is still compiling), and the PNG should work now. Update openbabel package to 2.4.1 py27_3: `conda install -c openbabel openbabel`. Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2017-05-31 13:16 GMT+02:00

Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found.

That's a pity. In the meanwhile, you can still create SVG images if you choose this a write format, and pysvg might be able to convert to PNG (?). On 31 May 2017 at 10:21, Maciek Wójcikowski wrote: > Hi, > > PNG is not supported yet on Windows - Openbabel was not compiled

Re: [Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found.

Hi, PNG is not supported yet on Windows - Openbabel was not compiled with it, as there is no cairo package on Anaconda main channel for windows (note you're using conda-forge). Unfortunately this is also the case in bioconda, so for now there is no better conda solution yet. I will revisit this

[Open Babel] Error when using compound.draw() in pybel installed by conda - PNG depiction support not found.

Hi， I installed openbabel via `conda install -c openbabel openbabel`. I wanted to draw the molecule like`pybel.readstring('smi','c1c1').draw()` Then the error was raised:?C:\Users\yanya\Anaconda2\lib\site-packages\pybel.pyc in draw(self, show, filename, update, usecoords) 615