From: NAJI H. <naj...@ul...> - 2004-09-01 12:20:07
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Hi, I used in Joelib your program joelib/src/desc/types/LogP in order to calculate a chemical property from groups contributions that uses Smiles and Smarts. But I have a trouble when there is a Smiles string with an alkyl radical : R , this pattern R is unknown. In first, I have add this element R in the joelib/data/plain/element.txt but there are some errors. Could you tell me how I could do? Thanks Naji |