Dear all, I realised that I tricked myself into believing that there was a more general issue, which is not the case :-)
However, I also think that it would be consistent to deal with this in the same way as a blank / tab etc. is handled currently e.g. returning None and printing an warning message to the console. Best, Michael On Wed, Oct 14, 2015 at 4:39 PM, Rocco Moretti <[email protected]> wrote: > On Wed, Oct 14, 2015 at 12:00 AM, Greg Landrum <[email protected]> > wrote: > >> >> On Mon, Oct 12, 2015 at 10:52 PM, Michael Reutlinger <[email protected]> >> wrote: >> >>> >>> However, I thought that it might be something that could be done by the >>> toolkit to avoid errors that could go unnoticed for a long time :-) >>> >> > >> Though it's possible to modify the SMILES and SMARTS parsers to attempt a >> bit of "do what I mean, not what I say" logic in cases like this, that >> would be error prone and counter to the general functioning of the rest of >> the toolkit. >> > > Would raising an error (or warning) be appropriate here? The SMILES parser > is getting a two line string, but is only using the first. If it was a > space or a tab rather than a newline, you get a parse error. I'm not sure > why a newline should be any different, given the function signature. (If it > was a multi-molecule return value, then I could see parsing each line as a > separate molecule. But as it's only a single molecule return, there > probably should be some error/warning if not all the input is used.) > > Regards, > -Rocco >
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