Skip to content

Erroneous nitrates in SDF files #55

@IAlibay

Description

@IAlibay

Background

Using the SDF files we have found that for some ligands the nitrate groups are represented in a way that can cause issues: OpenFreeEnergy/pontibus#55 (comment)

This yields bad free energy results.

The ask

Updating the SDF files so that nitrates are percieved as [N+](=[O])[O-].

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