Thanks Geoff, Absolutely right. and wonderful to know. I've not been doing much chemistry recently so am out of touch with cclib, etc. I think Python was less advanced 10 years ago when I wrote JumboConverters. I would love to do chemistry but haven't found many people who want to extract chemistry* and use it - but I haven't been looking. I wouldn't initially start writing my own parser where one exists.
P. -- "I always retain copyright in my papers, and nothing in any contract I sign with any publisher will override that fact. You should do the same". Peter Murray-Rust Reader Emeritus in Molecular Informatics Yusuf Hamied Department of Chemistry University of Cambridge CB2 1EW, UK +44-1223-336432
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