Skip to content

oedepict flattens molecules #20

@bannanc

Description

@bannanc

@cbayly13 pointed out an internal issue with oedepict today. When it is used to depict a molecule it flattens it. So the coordinates are lost.

This is used in a few places in this repository:
SmartsDepict.py
substructRemove.py
smiAmberize.py
oebHasAmberParams.py
oebToAmberMol2TopCrd.py
smartsDepict.ipynb
substrucDepict.ipynb

Instead a copy of the molecule should be used for the depiction, for example:

def depict(input_mol):
   mol = OEGraphMol(input_mol)

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions