From: Matt K. <mke...@iu...> - 2009-04-26 02:34:48
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I am somewhat confused on how to obtain fingerprints using perl. I tried doing a simple SetInAndOutFormats("smi","fpt") and then write the molecule out but got a segmentation fault, while it worked for other formats such as smiles to molfile. I am also unfamiliar with using the OBConversion.convert() function, as it complained that input and output was not set. I know that pybel is available and could use that although I am already using perl to parse pubchem data into a flat file before it goes into my postgresql database and would like to calculate fingerprints from the smiles of each line on the fly before it goes in. Thanks for any help. -- View this message in context: http://www.nabble.com/Using-Fingerprinter-with-perl-tp23238185p23238185.html Sent from the openbabel-scripting mailing list archive at Nabble.com. |