Rapid Porphyrinoid Analysis
Analysis of non-planar distortions in a variety of porphyrinoids using a normal-coordinate structural decomposition approach.
PorphyStruct
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Automated Conformational Analysis
The conformation of tetrapyrrolic macrocycles significantly influences the reactivity and the (photo)physical properties. To analyse the conformation by creating displacement diagrams manually is possible, but costs a lot of time. Furthermore, a quantitative analysis is not easily possible. PorphyStruct offers automated creation of displacement diagrams and quantitative conformational Analysis using the NSD-technique.
PorphyStruct – A Digital Tool for the Quantitative Assignment of Non-Planar Distortion Modes in Four-Membered Porphyrinoids
J. Krumsieck, M. Bröring, Chem. Eur J., 2021, 27, 11580-11588, DOI: 10.1002/chem.202101243.
VIP Paper - Front Cover - Cover Profile
Featured in:Batch Processing
The automated Analysis of thousands of structures is possible due to the implemented Batch processing feature. The Output will be merged into a csv file for further Analysis in Excel or as a Pandas DataFrame in Python scripts. Did you know? Some python scripts to Play with are available here: porphystruct-scripts.
Supported Macrocyclic Frameworks:
- Porphyrin (Isoporphyrins, Phtalocyanines, N-confused Porphyrins, Porphyrazines)
- Corrole (Isocorroles, Heterocorroles, N-confused Corroles, Corrolazines, Corrins¹)
- Norcorrole
- Corrphycene
- Porphycene
¹ NSD-type analysis not useful for Corrins, but diagrams are still possible.
Automatic Recognition
Macrocycles can be detected automatically via a graph theory based algorithm - A wizard for manual Isolation of structures is also available.
Import/Export
Structures can be loaded from the industry standard filetypes .cif, .mol, .mol2, .xyz and .pdb. Data can be exported to Markdown (.md), .json, .csv and as Pictures (.png/.svg). Visit our docs for more info on data exports.
Additional Parameters
Other important parameters like e.g. bond lengths, angles, dihedrals, helicity, interplanar angle and the N4-cavity are calculated automatically.
What else?
PorphyStruct uses modern Technologies (.NET 6 and C# 10) and is Open Source. You can see the Sourcecode on GitHub.
Documentation
Documentation of the main features and concepts is available on our site. This will always be extended with new features or updated with changes. If you still have questions, please use our discussion function (GitHub) .
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Free and Open Source
PorphyStruct is a public project, licensed under MIT License.
PorphyStruct is free and open source and always will be!