On 8/5/19 11:53 AM, c.blanes wrote: > hello, > I'm interested in converting to 3D only the 2D molecules in a batch where 2D > and 3D molecules are mixed but I don't know how I could distinguish them > using obabel in a python script. Could you help me please?
What format are they in? If there's stereochemistry in any of your 2D molecules, you're not guaranteed to get the right 3D conformer from the conversion. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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