[Rdkit-discuss] (no subject)
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[Rdkit-discuss] (no subject)
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From: <che...@gm...> - 2014-05-28 12:28:00
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<html><head></head><body><div style="font-family: Verdana;font-size: 12.0px;"><div>Hi RDKitters,</div> <div> </div> <div>I am preparing a set of compounds for a virtual screening.</div> <div>While the majority are achiral compounds, there are also some racemic structures in the dataset.</div> <div>For the virtual screen, I would like to enumerate the enantiomers from these racemates, e.g. from</div> <div> <div>"CC1CCCCN1" -> ["C[C@H]1CCCCN1", "C[C@@H]1CCCCN1"]</div> <div> </div> <div>Is this somehow possible with RDKit?</div> <div> </div> <div>Many thanks in advance.</div> <div>Axel (www.aviru.de)</div> </div></div></body></html> |
