Re: [Rdkit-discuss] MACCS SMARTS pattern definitions
Open-Source Cheminformatics and Machine Learning
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From: Andrew D. <da...@da...> - 2011-05-29 02:17:55
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Like I said, working on the validation code is very hard. Or at least tedious. There's only 25 bits more to write check cases for. One of them is bit 141, defined a CH3 > 2 That is, at least three matches to the SMARTS [CH3] Then down in bit 160 it's CH3 with at least 1 match to the SMARTS [C;H3,H4]. I think the bit 141 should have the same SMARTS, to include CH4. It's hard to construct a real case where this will make a difference so I'm not sure this is even appropriate. Greg? Any thoughts? Andrew da...@da... |