If qFit does not generate any conformers due to clashes, we will use the deposited conformer.
Pull Request Checklist
[X] Will your PR merge into the dev branch?
Exceptions will be made for urgent bugfixes.
[X] Have you forked from dev?
If not, please rebase your PR onto the most recent dev tip.
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Description of the Change
If qFit does not produce any conformers due to clashes, this used to result in conformer being returned. This was an issue for segment and refinement (& the model). Now it just returns the deposited conformer.
If qFit does not generate any conformers due to clashes, we will use the deposited conformer.
Pull Request Checklist
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
devtip.Explain to a new user by completing the sentence: 'This PR will: ...'
Description of the Change
If qFit does not produce any conformers due to clashes, this used to result in conformer being returned. This was an issue for segment and refinement (& the model). Now it just returns the deposited conformer.