[Rdkit-discuss] Calculation of atomic descriptors, Code snippet
Open-Source Cheminformatics and Machine Learning
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From: Egert, B. <be...@ip...> - 2008-08-13 11:16:55
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Hello, I'm just about to get aquainted with the RDKit... My final goal would be to compute a set of atomic descriptor values (EState) for a given bunch of *.sdf files. Could you provide a short hint on how to achieve this ? A small code snippet would suffice on getting started. Thanks a lot Björn |