Skip to content

Use TFD metric for conformer matching #10

Open
Open
Use TFD metric for conformer matching#10
Labels
enhancementNew feature or request
@vtlim

Description

@vtlim
vtlim
opened on May 8, 2020

Currently match_minima.py uses an RMSD cutoff. Allow option to use TFD cutoff to determine whether two conformers are considered a match.

Metadata

Metadata

Assignees

No one assigned

    Labels

    enhancementNew feature or request

    Type

    No type

    Fields

    No fields configured for issues without a type.

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions