From: Bruce R. <br...@an...> - 2006-02-07 23:22:09
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Hi, I stumbled across OpenBabel the other day. It was really one of those things that came along at just the right moment. I am the author of a largish package written in perl use for the analysis of x-ray absorption spectroscopy data with a user base of many hundreds. One component of the package requires lists of atomic coordinates. I am interested in making it easy for people armed with, say, a PDB file to use the software. OpenBabel looks like the cat's pyjamas -- especially since there is a perl/SWIG wrapper. Cool! I just read through all the discussion on the scripting mailing list. It seems as though there was a solution for the problem characterized by /usr/local/lib/openbabel/<whatever>.so did not load properly but I am not clear what the solution is. I guess I should say also that, if the perl interface works well for me, this will become an important part of the software for many of my users. I'll be happy to help test (and might even contribute to) the perl wrapper. Thanks, B -- Bruce Ravel ---------------------------------------------- br...@an... Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/ |