[Rdkit-discuss] pharmacophore align
Open-Source Cheminformatics and Machine Learning
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From: Taka S. <ser...@gm...> - 2012-07-19 13:44:41
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Dear all. I have some questions about Pharmacophore. I want to align molecules that from SDF files, by Pharmacophore. At first, I set Pharmacophore by using "EmbedPharmacophore()" method. And checked molecules by "EmbedPharmacophore()" method. Then, generated 3D structures by "EmbedPharmacophore()" method. Finally, I want to align these conformers to the Pharmacophore. Could anyone give me a small example? Thanks. |