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ZENODO
Other ORP type . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Other ORP type . 2024
License: CC BY
Data sources: Datacite
ZENODO
Other ORP type . 2024
License: CC BY
Data sources: Datacite
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Structure optimization with MOPAC/PM6-ORG

appsOther research productkeyboard_double_arrow_right Other ORP type 16 Apr 2024Publisher:Zenodo
Authors: Saxe, Paul;

doi: 10.5281/zenodo.10980425 , 10.5281/zenodo.10980424

Structure optimization with MOPAC/PM6-ORG

Abstract

Takes lists of SMILES, InChI, or InChIKeys as well as structure files for a set of molecules. Each is optimized MOPAC/PM6-ORG. The resulting energies are tabulated and the structures output to an SDF file.

Related Organizations
Keywords

seamm-flowchart, MOPAC, enthalpy of formation, structure, optimization, PM6-ORG

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    popularity
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average