From: Egon W. <ego...@gm...> - 2014-04-28 07:00:57
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On Sun, Apr 27, 2014 at 9:11 PM, John May <joh...@gm...> wrote: > Possibly, might be worth keeping saturation checker as that seems to be solving a slightly different but related problem. Yeah, it did a few things indeed, but not sure we really want to keep those in one class... Anyways... what about calling the method fixDoubleBondPositions() ? That is more clear than .saturate() (could also be fixing hydrogen counts (which happens to be another purpose)), .deAromatize() (because if the molecule was aromatic, it still is), though perhaps .decideBondOrder() comes close and is a bit shorter... And "fix" has the double meaning of correcting and positioning... Egon -- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ORCID: 0000-0001-7542-0286 |