2.0.1

For Downloads scroll down! Download "PorphyStruct.exe"

New Features:

• Can now apply transformations to select starting pyrrole and CW / CCW direction by Inverting the displacement diagram in Y and X Axis and shifting the starting pyrrole.
• Selecting Atoms in either 3D View or deflection diagram will now highlight which atom is selected in a pink color.

Changes:

• flipped saddling mode to match J.A. shelnutts definition of saddling (-> signs are flipped in simulations, compared with earlier versions)
• "Invert" ist now called "InvertY" to clarify. The simulation now updates on Inversion.
• Addded InvertX function
• Added Shift Button which basically rotates the ring if applicable (Cycle not Corrole or Corrphycene)

Full Changelog: v2.0.0...v.2.0.1

For previewing the mode references use the PorphyStruct Calculator

CLI (optional)

CLI Files (not required if you not plan to use the CLI!!!):
The ZIP File contains Builds for Windows, Mac OS and Linux x64 Systems as well as Linux ARM
Delete uneccessary files after unpacking.

Usage:
PorphyStruct.CLI.exe analyze "PATH/TO/YOUR_FILE.mol2" -x
Leave out .exe for non windows versions, -x is for "use extended basis"

2.0.0

For Downloads scroll down! Download "PorphyStruct.exe"

Version 2

Initially i wanted the next version to be an 1.1.x Release, but things went different.

The whole code for loading molecules changed to be more performant with less memory allocation - which is beneficial for larger files such as biomolecules.
Also the molecule-class is now derived from undirected graphs which enables graph theory for molecules, which led to a new automated detection algorithm using subgraph isomorphism. The detection is not only faster than before but also able to detect the macrocyclic type. That also means that files with mixed macrocyclic types such as f-Block Metallocorrole-Phthalocyanine sandwiches can be analyzed more easily. Also PorphyStruct is now able to detect both corrole units in beta-fused dimers which was not possible before.
PorphyStruct now also comes with a CLI (command line interface) which makes it easy to use in automated pipelines and on any system.

There are also a lot of bugfixes like the wrong corrphycene reference in Issue #85.
All references are now forced to follow the same direction for the modes of both sets. so if e.g. doming1 is positive and doming2 negative they are eliminating each others strength!

The Webversion - as sharing most of the code - will also benefit from all changes (right now!) So you can already test the improvements here: https://app.porphystruct.org/

What's Changed

• CLI by @JensKrumsieck in #72
• 2.0.x Update by @JensKrumsieck in #78
• Bump Microsoft.NET.Test.Sdk from 17.4.0 to 17.4.1 by @dependabot in #90

Full Changelog: v1.0.3...v2.0.0

CLI

CLI Files (not required if you not plan to use the CLI!!!):
The ZIP File contains Builds for Windows, Mac OS and Linux x64 Systems as well as Linux ARM and a net6.0 dependent version ("Portable")
Delete uneccessary files after unpacking.

Usage:
PorphyStruct.CLI.exe analyze "PATH/TO/YOUR_FILE.mol2" -x
Leave out .exe for non windows versions, -x is for "use extended basis"

2.0.0 Beta 1

For Downloads scroll down! Download "PorphyStruct.exe"

Version 2 - First Beta!

Initially i wanted the next version to be an 1.1.x Release, but things went different.

The whole code for loading molecules changed to be more performant with less memory allocation - which is beneficial for larger files such as biomolecules.
Also the molecule-class is now derived from undirected graphs which enables graph theory for molecules, which led to a new automated detection algorithm using subgraph isomorphism. The detection is not only faster than before but also able to detect the macrocyclic type. That also means that files with mixed macrocyclic types such as f-Block Metallocorrole-Phthalocyanine sandwiches can be analyzed more easily. Also PorphyStruct is now able to detect both corrole units in beta-fused dimers which was not possible before.
PorphyStruct now also comes with a CLI (command line interface) which makes it easy to use in automated pipelines and on any system.

There are also a lot of bugfixes like the wrong corrphycene reference in Issue #85.
All references are now forced to follow the same direction for the modes of both sets. so if e.g. doming1 is positive and doming2 negative they are eliminating each others strength!

The Webversion - as sharing most of the code - will also benefit from all changes (right now!) So you can already test the improvements here: https://app.porphystruct.org/

As this is a Beta Version there may be some bugs - if you find any, please report them ;)

Code Changes as a full list:

What's Changed

• CLI by @JensKrumsieck in #72
• 2.0.x Update by @JensKrumsieck in #78

Full Changelog: v1.0.3...v2.0.0-beta.1

CLI

CLI Files (not required if you not plan to use the CLI!!!):
The ZIP File contains Builds for Windows, Mac OS and Linux x64 Systems as well as Linux ARM and a net6.0 dependent version ("Portable")
Delete uneccessary files after unpacking.

Usage:
PorphyStruct.CLI.exe analyze "PATH/TO/YOUR_FILE.mol2" -x
Leave out .exe for non windows versions, -x is for "use extended basis"

1.0.3

Scroll down to Download ;) or click here

CHANGELOG:

Major Changes

• Add Webversion (Beta) -> https://app.porphystruct.org/
• Documentation available at https://porphystruct.org/docs
• Fix UI lagging by removing option
• Support for .MOL Files

Minor Changes

• Remove Autodownloader for new Versions, open GitHub instead
• Minor styling improvements
• Update Targetframework to .NET6
• Update Dependencies
• Code Improvements

What's Changed

• Bump HelixToolkit.Core.Wpf from 2.17.0 to 2.20.0 by @dependabot in #38
• Bump Microsoft.NET.Test.Sdk from 16.10.0 to 17.0.0 by @dependabot in #39
• Bump MSTest.TestFramework from 2.2.5 to 2.2.7 by @dependabot in #35
• Bump OxyPlot.Core from 2.1.0-Preview1 to 2.1.0 by @dependabot in #37
• Bump MSTest.TestAdapter from 2.2.5 to 2.2.7 by @dependabot in #36
• Bump ChemSharp.Molecules from 1.0.10 to 1.0.15 by @dependabot in #46
• Bump coverlet.collector from 3.1.0 to 3.1.1 by @dependabot in #48
• Web by @JensKrumsieck in #49
• Create LICENSE by @JensKrumsieck in #55

Full Changelog: v1.0.2...v1.0.3

1.0.2

August 2021 Release

Download

Scroll down to "Assets" and select "PorphyStruct.exe" or click here

CHANGELOG

• Choose between Extended and Minimal Basis by clicking Analyze in the App Bar
• Added Automated Update Checks
  • Can be disabled in preferences
  • uses GitHub API to download official .exe file from here!
  • also works with no or slow internet connection (auto disabling)
• Improve Settings Layout
• Update Dependencies
  • Fix Error with Mercury generated pdb files (ChemSharp 1.0.10)

1.0.1

DOWNLOAD

Scroll down to "Assets" and select "PorphyStruct.exe" or click here

CHANGELOG

• PDB Support

• Enhancements for Cofactor detection in Proteins (PDB only)

• Speed Improvements

• Update Dependencies

(Clip shortened by 15 seconds)
1hv4 from pdb (Hemoglobin)

July 2021 Release

Monthly Release cycle (around 10th, if there are any updates)

1.0.0

DOWNLOAD

Scroll down to "Assets" and select "PorphyStruct.exe" or click here

CHANGELOG

• Fix #26 (Settings file is now exposed to %appdata%\porphystruct\settings.json
• Fixed Linewidth for Ticks
• Add: Flip X Axis
• Add new Data in "Info" Popup
• Update dependencies

1.0.0 Release Candidate 2

DOWNLOAD

Click "Assets" below Changelog or click here!

Changelog

Major Changes

• Performance (ac14713), ca 10x speedup in naming method ( measured in non-optimized builds, optimized may be even faster)
• Update ChemSharp for latest Performance fixes

Minor Changes

• Update other Dependencies
• Update Readme

Outlook

• Referencematrix is built everytime "Analyze" is clicked - but reference structures may not update very often. Caching may gives further speedups
• With the new speedups a web interface may be possible

1.0.0 Release Candidate 1

########
DOWNLOAD:
Click on Assets and select "PorphyStruct.exe"!
or click here
https://github.com/JensKrumsieck/PorphyStruct/releases/download/v1.0.0-rc1/PorphyStruct.exe
########

Changelog
Major:

• Added extended Basis sets for alle macrocycles
• Added cavity size to computed properties
• Added Mode Calculator
• Added Export: Analysis bar charts
• Added Export: Viewport renders
• ⚠️ [bugfix - critical] changed porphyrin simulation to not use C20 two times ;)
• [bugfix] fixed UI block during detection phase
• [bugfix] batch processing ignored last item in list
• [bugfix] batch processing no longer reports failed items if count i 0

Minor:

• Updated dependencies
• Styling improvements
• Refactored some asynchronous code
• added depenabot alerts to repository

Note:

• tried web implementation with blazor --> Slow analysis. Will be revisited after official release.

-- jk

1.0.0 Beta 11

New Features:

• Statistics
• Batch Processing
• Molecule Isolation "Wizard"

Minor Changes

• Add more Properties
• Improve Color Selection for Comparisons
• Change CI to GitHub Actions

Roadmap:

• Web Version based on Webassembly (for my Website)
• Preparing Manuscript