Re: [Rdkit-discuss] Getting the list of descriptors
Open-Source Cheminformatics and Machine Learning
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From: Greg L. <gre...@gm...> - 2011-04-01 03:54:22
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> On 31 March 2011 18:28, Noel O'Boyle <bao...@gm...> wrote: >> Hi Greg, >> >> With the deprecation of the AvailDescriptors module, it seems that the >> only way to get the list of descriptors is: >> len(Descriptors._descList) >> >> I don't like accessing hidden attributes; is there some better way to do this? There was no good reason for this to be hidden, so I added Descriptors.descList. (Descriptors._descList is still present, just in case it's still used in client code). On Thu, Mar 31, 2011 at 11:39 PM, Noel O'Boyle <bao...@gm...> wrote: > I notice that _descList is missing at least the molecular formula and > molecular weight. Fixed; thanks for pointing it out. > What I'm really looking for is a replacement for > descDict in the original AvailDescriptors module. This doesn't really exist, but you can build your own: descDict = dict(Descriptors.descList) Best, -greg |