Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Improve sdf parsing #95

Open
3 tasks
ggutierrez-sunbright opened this issue Apr 13, 2024 · 0 comments
Open
3 tasks

Improve sdf parsing #95

ggutierrez-sunbright opened this issue Apr 13, 2024 · 0 comments
Labels
bug Something isn't working enhancement New feature or request upgrade a design modification, refactor, or component replacement

Comments

@ggutierrez-sunbright
Copy link
Contributor

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

  • fix RbtMdlFileSource
  • add opt-out flag --sdf-ignore-m-chg
  • check RbtMdlFileSink and create an issue if necessary

There's also a problem identifying quaternary ammonium atoms (issue pending) that could be related to this

@ggutierrez-sunbright ggutierrez-sunbright added bug Something isn't working enhancement New feature or request upgrade a design modification, refactor, or component replacement labels Apr 13, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working enhancement New feature or request upgrade a design modification, refactor, or component replacement
Projects
Development

No branches or pull requests

1 participant