Difference between revisions of "Compatible software"

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This page is under construction...
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This list is tentative - It has not been validated by (all) the authors.
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The list is tentative and was not validated by (all) the authors...
 
  
 
{| class="wikitable"
 
{| class="wikitable"
−
|+ Announced Software & tools  
+
|+ Working software and tools  
 
|-
 
|-
 
|'''Software Platform'''
 
|'''Software Platform'''
 
|'''Product/tool'''
 
|'''Product/tool'''
 
|'''Developer'''
 
|'''Developer'''
−
|'''Operating system'''
+
|'''Language/Operating system'''
−
|'''Version'''
+
|<abbr title="Version of the .sdf format">'''Version'''</abbr>
 
|'''NMReDATA'''
 
|'''NMReDATA'''
 +
|'''Supported NMReDATA versions'''
 
|'''NMR Record'''
 
|'''NMR Record'''
 
|'''Examples of output'''
 
|'''Examples of output'''
 +
|'''Documentation'''
 +
|'''License/availability'''
 +
|-
 +
|[https://sourceforge.net/projects/jmol/files/ JSmol]
 +
|[https://NMReDATA.web.uah.es/reader/reader.htm J_reader]
 +
|Angel Herráez
 +
|JavaScript
 +
|V 1.0
 +
|Visualize/edit tags, generate/edit 3D structures
 +
|2.0
 +
|Read/Add Files/Write
 +
|pending...
 +
|[[Jreader |  main features ]]
 +
|[http://creativecommons.org/licenses/by-sa/4.0/ CC BY-SA 4.0]
 +
|-
 +
|Tospin
 +
|CMC-se Included in the freee Topspin licence for academia
 +
|Bruker Biospin
 +
|Any system running Topspin
 +
|V 4.0.8
 +
|read/write
 +
|1.1
 +
|Write
 +
|pending
 +
|CMC-se manual
 +
|[https://www.bruker.com/service/support-upgrades/software-downloads/nmr/free-topspin-processing/nmr-topspin-license-for-academia.html]
 
|-
 
|-
 
|[http://nmrshiftdb.nmr.uni-koeln.de/ nmrshiftdb2]
 
|[http://nmrshiftdb.nmr.uni-koeln.de/ nmrshiftdb2]
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|Web browser
 
|Web browser
 
|4.1.12
 
|4.1.12
 +
|generate/write
 +
|1.0 & 1.1
 
|generate
 
|generate
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|not implemented
 
 
|[https://nmrshiftdb2.sourceforge.io/quickcheck4.1.12.nmredata.sd link]
 
|[https://nmrshiftdb2.sourceforge.io/quickcheck4.1.12.nmredata.sd link]
 +
|
 +
|
 
|-
 
|-
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|Javatools GUI and library
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|Javatools  
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|[https://github.com/NMReDATAInitiative/javatools github]The_name_of_the_soft?
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|see [https://github.com/NMReDATAInitiative/javatools github]
 
|Stefan Kuhn  
 
|Stefan Kuhn  
 
|Any Java-enabled
 
|Any Java-enabled
 
|Pre-alpha  
 
|Pre-alpha  
−
|read/write/validate
+
|generate/write/validate
−
|not implemented
+
|1.0 & 1.1
−
|
+
|generate
−
|-
 
−
|TopSpin
 
−
|[https://www.bruker.com/products/mr/nmr/nmr-software/nmr-software/complete-molecular-confidence.html CMCse]
 
−
|Bruker
 
−
|Windows, Linux and MAC OS X
 
−
|V. ?
 
−
|write
 
−
|write
 
 
|
 
|
 +
|[https://github.com/NMReDATAInitiative/javatools/wiki]
 +
|LGPL v3.0
 
|-
 
|-
 
|Spectrus
 
|Spectrus
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|Spectrus Processor
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|[http://www.acdlabs.com Spectrus] using [http://https://www.acdlabs.com/resources/knowledgebase/macros/ a script]
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|ACD/Lab.
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|ACD/Labs
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|?
+
|Windows
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|V. 2017.2 and later
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|v. 2017.2 and above
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|write (?)
+
|generate/write
−
|write (?)
+
|1.0
 +
|generate/write
 
|
 
|
−
|-
 
−
|Mnova
 
−
|[http://mestrelab.com/software/mnova/nmr/ Mnova NMR]
 
−
|Mestrelab
 
−
|Mac OS, Windows, Linux?
 
−
|Announced for Q1 2018
 
−
|?
 
 
|
 
|
 
|
 
|
 
|-
 
|-
 
|Mnova
 
|Mnova
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|[https://github.com/NMReDATAInitiative/Mnova_export_script Mnova script exporting .mnova files]
+
|Integrated
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|Damien Jeannerat
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|Mestrelab
 
|Any system running Mnova
 
|Any system running Mnova
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|V.1.1 (see below)
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|14.1.1
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|generate
+
|read/write
 +
|1.1
 +
|read/write
 +
|[https://dx.doi.org/10.22000/451 example]
 +
|Commercial, campus licence
 +
|-
 +
|[https://github.com/cheminfo cheminfo]
 +
|[https://github.com/cheminfo/nmredata nmredata]
 +
|Alejandro Bolaños Julien Wist
 +
|Javascript node module
 +
|V?
 +
|read/write?
 +
|1.1
 
|generate (When spectra are available)
 
|generate (When spectra are available)
−
|[https://www.dropbox.com/sh/ma8v25g15wylfj4/AAA4xWi5w9yQv5RBLr6oDHila?dl=0 NMR records]
+
|pending request
 +
|https://github.com/cheminfo/nmredata
 +
|
 +
|-
 +
|[https://cocon-nmr.de/ WebCocon]
 +
|Export option
 +
|Jochen Junker
 +
|Web browser
 +
|V?
 +
|write
 +
|1.1
 +
|n/a
 +
|pending request
 +
|https://cocon-nmr.de/media/files/Manual.pdf
 +
|
 +
|-
 +
|}
 +
 
 +
 
 +
 
 +
 
 +
{| class="wikitable"
 +
|+ Announced Software & tools
 +
|-
 +
|'''Software Platform'''
 +
|'''Product/tool'''
 +
|'''Developer'''
 +
|'''Language/Operating system'''
 +
|'''Version'''
 +
|'''NMReDATA'''
 +
|'''NMR Record'''
 +
|'''Examples of output'''
 
|-
 
|-
 
|Matlab/Octave
 
|Matlab/Octave
 
|NMReDATA_View
 
|NMReDATA_View
 
|Damien Jeannerat
 
|Damien Jeannerat
 +
|Any system running matalab/octave
 +
|V0 (will be on [https://github.com/NMReDATAInitiative GitHub]) when ready for test
 +
|read
 +
|read
 +
|
 +
|-
 +
|
 +
|NOMAD
 +
|Tomas Lebl
 +
|
 +
|
 +
|
 +
|
 +
|
 +
|-
 +
|Firefox/Google Chrome
 
|  
 
|  
 +
|Julien Wist
 +
|Any running Firefox/Google Chrome
 +
|
 +
|generate
 +
|generate
 
|
 
|
−
|read
 
−
|read
 
 
|-
 
|-
 
|}
 
|}
  
  
−
   
+
 
 +
==="Comparison of NMReDATA versions (under construction)"===
 +
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!Content!!V1.1!!V1.2!!V1.3 (Future version under review...)
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|author/institution/license information
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|
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|opt.
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|-
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--!>
  
 
The unix script written for Mac converting Mnova files to nmredata.sdf files and generating NMR records (when the spectral data are at their original locations) was written by Damien Jeannerat. It is [https://github.com/NMReDATAInitiative/Mnova_export_script available on github]. It is probably also working on linux systems. It requires Mnova to be installed because it relies on Mnova script for the generation of the NMReDATA.
 
The unix script written for Mac converting Mnova files to nmredata.sdf files and generating NMR records (when the spectral data are at their original locations) was written by Damien Jeannerat. It is [https://github.com/NMReDATAInitiative/Mnova_export_script available on github]. It is probably also working on linux systems. It requires Mnova to be installed because it relies on Mnova script for the generation of the NMReDATA.

Latest revision as of 21:34, 17 February 2024

This list is tentative - It has not been validated by (all) the authors.

Working software and tools
Software Platform Product/tool Developer Language/Operating system Version NMReDATA Supported NMReDATA versions NMR Record Examples of output Documentation License/availability
JSmol J_reader Angel Herráez JavaScript V 1.0 Visualize/edit tags, generate/edit 3D structures 2.0 Read/Add Files/Write pending... main features CC BY-SA 4.0
Tospin CMC-se Included in the freee Topspin licence for academia Bruker Biospin Any system running Topspin V 4.0.8 read/write 1.1 Write pending CMC-se manual [1]
nmrshiftdb2 QuickCheck Stefan Kuhn Web browser 4.1.12 generate/write 1.0 & 1.1 generate link
Javatools see github Stefan Kuhn Any Java-enabled Pre-alpha generate/write/validate 1.0 & 1.1 generate [2] LGPL v3.0
Spectrus Spectrus using a script ACD/Labs Windows v. 2017.2 and above generate/write 1.0 generate/write
Mnova Integrated Mestrelab Any system running Mnova 14.1.1 read/write 1.1 read/write example Commercial, campus licence
cheminfo nmredata Alejandro Bolaños Julien Wist Javascript node module V? read/write? 1.1 generate (When spectra are available) pending request https://github.com/cheminfo/nmredata
WebCocon Export option Jochen Junker Web browser V? write 1.1 n/a pending request https://cocon-nmr.de/media/files/Manual.pdf



Announced Software & tools
Software Platform Product/tool Developer Language/Operating system Version NMReDATA NMR Record Examples of output
Matlab/Octave NMReDATA_View Damien Jeannerat Any system running matalab/octave V0 (will be on GitHub) when ready for test read read
NOMAD Tomas Lebl
Firefox/Google Chrome Julien Wist Any running Firefox/Google Chrome generate generate


"Comparison of NMReDATA versions (under construction)"

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