-
Notifications
You must be signed in to change notification settings - Fork 30
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
addImplicitsHydrogens #8
Comments
Dear Luc, this would be colliding with the general concept that one always calls
Finally, this is your code, but I would advise against it and call Best wishes, Thomas On Mon, Sep 26, 2016 at 1:13 PM, Luc Patiny notifications@github.com
The information of this email and in any file transmitted with it is |
OK it will be a habit to take ... Thanks |
@rufenerc
In the code:
openchemlib/src/main/java/com/actelion/research/chem/contrib/HydrogenHandler.java
Line 266 in 61d98e7
Before returning from the function please could you add:
molecule.ensureHelperArrays(Molecule.cHelperNeighbours);
Like that we get a molecule with right connectivity helper arrays after expanding the hydrogens.
The text was updated successfully, but these errors were encountered: