Difference between revisions of "Compatible software"

From NMReDATA
Jump to: navigation, search
(48 intermediate revisions by 4 users not shown)
Line 1: Line 1:
 
This list is tentative - It has not been validated by (all) the authors.
 
This list is tentative - It has not been validated by (all) the authors.
 
  
 
{| class="wikitable"
 
{| class="wikitable"
Line 8: Line 7:
 
|'''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]
 +
|[http://www3.uah.es/nmr_e_data/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 ]]
 +
|
 +
|-
 +
|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]
Line 19: Line 45:
 
|Web browser
 
|Web browser
 
|4.1.12
 
|4.1.12
 +
|generate/write
 +
|1.0 & 1.1
 
|generate
 
|generate
|not implemented
 
 
|[https://nmrshiftdb2.sourceforge.io/quickcheck4.1.12.nmredata.sd link]
 
|[https://nmrshiftdb2.sourceforge.io/quickcheck4.1.12.nmredata.sd link]
 +
|
 +
|
 
|-
 
|-
|Javatools GUI and library
+
|Javatools  
 
|see [https://github.com/NMReDATAInitiative/javatools github]
 
|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
 
|
 
|
 +
|[https://github.com/NMReDATAInitiative/javatools/wiki]
 +
|LGPL v3.0
 
|-
 
|-
|ACD/Spectrus
+
|Spectrus
|Spectrus Processor and above
+
|[http://www.acdlabs.com Spectrus] using [http://https://www.acdlabs.com/resources/knowledgebase/macros/ a script]
 
|ACD/Labs
 
|ACD/Labs
 
|Windows
 
|Windows
|v. 2017.2
+
|v. 2017.2 and above
 
|generate/write
 
|generate/write
 +
|1.0
 
|generate/write
 
|generate/write
 +
|
 +
|
 +
|
 +
|-
 +
|Mnova
 +
|Export option
 +
|Mestrelab
 +
|Any system running Mnova
 +
|V.1
 +
|generate
 +
|1.1
 +
|write (reading - underdevelopement)
 +
|pending...
 
|
 
|
 
|-
 
|-
Line 47: Line 93:
 
|V.1.1 (see below)
 
|V.1.1 (see below)
 
|generate
 
|generate
 +
|1.1
 
|generate (When spectra are available)
 
|generate (When spectra are available)
 
|[https://www.dropbox.com/sh/ma8v25g15wylfj4/AAA4xWi5w9yQv5RBLr6oDHila?dl=0 NMR records]
 
|[https://www.dropbox.com/sh/ma8v25g15wylfj4/AAA4xWi5w9yQv5RBLr6oDHila?dl=0 NMR records]
 +
|
 +
|
 +
|-
 +
|[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)
 +
|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
 +
|
 
|-
 
|-
 
|}
 
|}
 +
  
  
Line 60: Line 134:
 
|'''Product/tool'''
 
|'''Product/tool'''
 
|'''Developer'''
 
|'''Developer'''
|'''Operating system'''
+
|'''Language/Operating system'''
 
|'''Version'''
 
|'''Version'''
 
|'''NMReDATA'''
 
|'''NMReDATA'''
 
|'''NMR Record'''
 
|'''NMR Record'''
 
|'''Examples of output'''
 
|'''Examples of output'''
|-
 
|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
 
|
 
 
|-
 
|-
 
|Mnova
 
|Mnova
Line 114: Line 179:
  
  
   
+
 
 +
==="Comparison of NMReDATA versions (under construction)"===
 +
<!--
 +
 
 +
{| class=wikitable style="width:60%;" align=center
 +
!Content!!V1.1!!V1.2!!V1.3 (Future version under review...)
 +
|-
 +
|author/institution/license information
 +
|
 +
|
 +
|opt.
 +
|-
 +
|TAGS
 +
|
 +
{| role="presentation" class="wikitable mw-collapsible mw-collapsed"
 +
|
 +
|-
 +
| tag1
 +
|-
 +
| tag2
 +
|}  
 +
|
 +
{| role="presentation" class="wikitable mw-collapsible mw-collapsed"
 +
|
 +
|-
 +
| tag1
 +
|-
 +
| tag2
 +
|}
 +
|fg
 +
|-
 +
|v1
 +
|v2
 +
|v3
 +
|v4
 +
|}
 +
 
 +
--!>
  
 
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.

Revision as of 20:19, 13 November 2020

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
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 Export option Mestrelab Any system running Mnova V.1 generate 1.1 write (reading - underdevelopement) pending...
Mnova Mnova script exporting .mnova files Damien Jeannerat Any system running Mnova V.1.1 (see below) generate 1.1 generate (When spectra are available) NMR records
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
Mnova Mnova NMR Mestrelab Mac OS, Windows, Linux? Announced for Q1 2018 ?
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)"