Skip to content

Port IQmol to OpenBabel 3#55

Open
susilehtola wants to merge 1 commit intonutjunkie:masterfrom
susilehtola:openbabel3
Open

Port IQmol to OpenBabel 3#55
susilehtola wants to merge 1 commit intonutjunkie:masterfrom
susilehtola:openbabel3

Conversation

@susilehtola
Copy link
Copy Markdown
Contributor

Tentative port of IQmol to OpenBabel 3 branch.
Fixes #54

The port consists mostly of adding missing includes, and porting the handling of elements https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html

The only problem is that since the implicit valence functions appear to have been removed, a few lines in MoleculeLayer need attention. @nutjunkie

…ave been removed; so a few lines in MoleculeLayer need attention.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Using Openbabel3

1 participant