Improve sdf parsing #95
Labels
bug
Something isn't working
enhancement
New feature or request
upgrade
a design modification, refactor, or component replacement
Current sdf parser doesn't take into account charges defined in the M CHG section (or any other properties defined with a M statement).
In order to preserve backwards compatibility, an extra parameter would be required. This creates a conflict with current initiatives to replace the argument parsing mechanism (see #82 )
This feature will be implemented for the first release after creating the dedicated branch for legacy version of rDock and implementing the new parsing with cxxopts
I consider parsing the M CHG lines is very important for correct molecule interpretation, so in the new version it will be the default behavior with a
--sdf-ignore-m-chg
flag to opt-out.After fixing this, it would be nice to do a refactor on the
RbtMdlFileSource
class.It would be also relevant to take a look at how the M CHG entries are (probably not) being handled for output (
RbtMdlFileSink
)blocked by #82
RbtMdlFileSource
--sdf-ignore-m-chg
RbtMdlFileSink
and create an issue if necessaryThere's also a problem identifying quaternary ammonium atoms (issue pending) that could be related to this
The text was updated successfully, but these errors were encountered: