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timvdm / Helium

A lightweight generic cheminformatics toolkit
BSD 3-Clause "New" or "Revised" License
19 stars 7 forks source link

Is stereochemistry supported? #2

Open rapodaca opened 9 years ago

rapodaca commented 9 years ago

I recently found Helium and it looks very useful, especially with its SMIRKS support.

However, in using the Python interface, it looks like stereochemistry isn't supported:

>>> smiles = Smiles()
>>> m = Molecule()
>>> smiles.read('C[C@H](Cl)CCN', m)
True
>>> smiles.write(m)
'CC(Cl)CCN'

Is this just the Python interface, or does stereochemistry remain to be implemented?

timvdm commented 9 years ago

Stereochemistry will be supported in the next release as one of the major new features. Not sure when this will be but hope to get this done in the first quarter of 2015.