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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