For KNIME 4.3.0 and JChem 20.21.0 (System requirement: KNIME 4.3.0 or later)
Marvin/JChem 20.21.0 are used.
JChem Search, MolSearch
For KNIME 4.3.0 and JChem 20.20.0 (System requirement: KNIME 4.3.0 or later)
Marvin/JChem 20.20.0 are used.
Updated the terms of use for MarvinSketch and MarvinView. https://www.knime.com/free-marvin-chemistry-extensions
For KNIME 4.0.0 and JChem 20.3.0 (System requirement: KNIME 4.0.0 or later)
MolImporter
MolExporter
Chemical Terms
For KNIME 4.0.0 and JChem 19.21.0 (System requirement: KNIME 4.0.0 or later)
Marvin/JChem 19.21.0 are used.
For KNIME 4.0.0 and JChem 19.20.0 (System requirement: KNIME 4.0.0 or later)
Marvin/JChem 19.20.0 are used.
For KNIME 4.0.0 and JChem 19.15.0 (System requirement: KNIME 4.0.0 or later)
The update site url has been changed as below.
https://www.infocom-science.jp/knime/update/4.0
Marvin/JChem 19.15.0 are used.
For KNIME 3.6.0 and JChem 19.6.0 (System requirement: KNIME 3.6.0 or later)
The update site url has been changed as below.
https://service.infocom.co.jp/knime/update/3.6
For KNIME 3.6.0 and JChem 18.22.0 (System requirement: KNIME 3.6.0 or later)
For KNIME 3.5.0 and JChem 18.22.0 (System requirement: KNIME 3.5.0 or later)
Marvin/JChem 18.22.0 are used.
For KNIME 3.6.0 and JChem 18.13.0 (System requirement: KNIME 3.6.0 or later)
No changes. (Just update for KNIME 3.6.0)
For KNIME 3.5.0 and JChem 18.13.0 (System requirement: KNIME 3.5.0 or later)
Marvin/JChem 18.13.0 are used.
For KNIME 3.5.0 and JChem 18.8.0 (System requirement: KNIME 3.5.0 or later)
For KNIME 3.5.0 and JChem 18.4.0 (System requirement: KNIME 3.5.0 or later)
Elemental Analysis
For KNIME 3.5.0 and JChem 17.28.0 (System requirement: KNIME 3.5.0 or later)
For KNIME 3.4.2 and JChem 17.28.0 (System requirement: KNIME 3.3.0 or later)
Marvin/JChem 17.28.0 are used.
R-group Decomposition
ComplianceChecker
For KNIME 3.3.2 and JChem 17.24.0 (System requirement: KNIME 3.3.0 or later)
Marvin/JChem 17.24.0 are used.
For KNIME 3.3.2 and JChem 17.21.0 (System requirement: KNIME 3.3.0 or later)
Marvin/JChem 17.21.0 are used.
ComplianceChecker
JChem PostgreSQL Cartridge
MarvinRenderer
JChem Search
JChem Update
For KNIME 3.3.2 and JChem 17.10.0 (System requirement: KNIME 3.3.0 or later)
Marvin/JChem 17.10.0 are used.
Recalculate Table
Scalar Descriptor
Marvin Cell
MarvinRenderer
Markush Composer
For KNIME 3.1.0 and JChem 17.1.30.0 (System requirement: KNIME 3.1.0 or later)
Marvin/JChem 17.1.30.0 are used.
MarvinView
MolSimilarity
PubChem Search
For KNIME 3.1.0 and JChem 16.11.21.0 (System requirement: KNIME 3.1.0 or later)
Marvin/JChem 16.11.21.0 are used.
JC4O Reader
JC4O Writer
MolConverter, Advanced MolConverter
Add 'Remove small fragments' options.
Add 'Cleaning' options.
JChem Search, MolSearch
Marvin Renderer
For KNIME 3.1.0 and JChem 16.9.26.0 (System requirement:KNIME 3.1.0 or later)
Marvin/JChem 16.9.26.0 are used.
For KNIME 3.1.0 and JChem 16.4.11.0 (System requirement: KNIME 3.1.0 or later)
Marvin/JChem 16.4.11.0 are used.
For KNIME 3.1.0 and JChem 16.2.15.0 (System requirement: KNIME 3.1.0 or later)
Marvin/JChem 16.2.15.0 are used.
The following nodes have supported concurrent processing.
Converter nodes
Marvin nodes (in part)
Calculator Plugins nodes (in part)
Standardizer
Screen nodes (in part)
Marvin Renderer
For KNIME 3.1.0 and JChem 15.12.7.0 (System requirement: KNIME 3.1.0 or later)
Marvin/JChem 15.12.7.0 are used.
All nodes and renderer.
For KNIME 2.8.2 (also KNIME 2.9.x, 2.10.x, 2.11.x, 2.12.x) and JChem 15.9.21.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 15.9.21.0 are used.
For KNIME 2.8.2 (also KNIME 2.9.x, 2.10.x, 2.11.x, 2.12.x) and JChem 15.9.7.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 15.9.7.0 are used.
DocumentExtractor, TextExtractor
Structure Checker
Markush Enumeration
Standardizer, Structure Checker
Structure Checker
For KNIME 2.8.2 (also KNIME 2.9.x, 2.10.x, 2.11.x, 2.12.x) and JChem 15.8.31.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 15.8.31.0 are used.
DocumentExtractor, TextExtractor
Markush Viewer, R-group Decomposition, R-group Composition
For KNIME 2.8.2 (also KNIME 2.9.x, 2.10.x, 2.11.x) and JChem 15.7.20.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 15.7.20.0 are used.
JChem Search, JChem Update, JChem Cartridge
Tautomers
logP
logD
For KNIME 2.8.2 (also KNIME 2.9.x, 2.10.x, 2.11.x) and JChem 15.3.30.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 15.3.30.0 are used.
Maccs Fingerprint
Atom Selection
For KNIME 2.8.2 (also KNIME 2.9.x, 2.10.x, 2.11.x) and JChem 15.2.9.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 15.2.9.0 are used.
All nodes and renderer.
Standardizer, Structure Checker
MarvinSpace
For KNIME 2.8.2 (also KNIME 2.9.x, 2.10.x, 2.11.x) and JChem 14.11.24.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 14.11.24.0 are used.
JC4XL Writer
Marvin Renderer
For KNIME 2.8.2 (also KNIME 2.9.x) and JChem 6.3.1.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 6.3.1.0 are used.
All nodes and renderer.
For KNIME 2.8.2 (also KNIME 2.9.x) and JChem 6.3.0.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 6.3.0.0 are used.
Tautomers, Conformers, Stereoisomers, Molecular Dynamics
MCS
Reactor
The Reactor nodes can use input data as reaction schemes.
Generate synthesis code option has been added.
Fragmenter, Screen nodes
For KNIME 2.8.2 (also KNIME 2.9.x) and JChem 6.2.1.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 6.2.1.0 are used.
JChem Cartridge
All nodes
For KNIME 2.8.2 (also KNIME 2.9.x) and JChem 6.2.0.0 (System requirement: KNIME 2.8.0 or later)
Marvin/JChem 6.2.0.0 are used.
MolConverter
DocumentExtractor, TextExtractor
Marvin Renderer
All nodes
JChem Update
Sphere Exclusion
All nodes
For KNIME 2.7.4 (also KNIME 2.8.x) and JChem 6.1.3.0 (System requirement: KNIME 2.7.0 or later)
Marvin/JChem 6.1.3.0 are used.
MolImporter, MolExporter
MolExporter
JC4XL Writer
Advanced MolConverter
Topology Analysis
Standardizer
Standardizer GUI has been updated based on JChem / Marvin updated.
StandardizerResult output has been added.
Structure Checker
Library MCS
Library MCS uses the newly developed MCS module.
Add 'Structure output is split in level' option (output is Collection Column).
Metabolizer
Metabolizer GUI has been updated based on JChem / Marvin updated.
Metabolizer uses the newly developed Metabolizer module.
Marvin Renderer
The following nodes have supported part of streaming processing.
For KNIME 2.6.3 (also KNIME 2.7.x) and JChem 6.0.2.0 (System requirement: KNIME 2.5.0 or later)
Marvin/JChem 6.0.2.0 are used.
MCS
Similarity Calculator
JC4XL Writer
JChem Search, MolSearch
Topology Analysis
Reactor
MolSimilarity, RxnSimilarity
FingerPrint
MolSimilarity, RxnSimilarity
FingerPrint
For KNIME 2.6.3 (also KNIME 2.7.x) and JChem 5.12.4.0 (System requirement: KNIME 2.5.0 or later)
Marvin/JChem 5.12.4.0 are used.
For KNIME 2.6.3 (also KNIME 2.7.x) and JChem 5.12.3.0 (System requirement: KNIME 2.5.0 or later)
Marvin/JChem 5.12.3.0 are used.
Screen3D
MolFragmenter
The following nodes have supported streaming processing. (requirement:KNIME 2.7.4 and DataRush 6.1.0-18)
Converter nodes
Set MolName And Comment, Get MolName And Comment, Split Into Fragments, Split Reaction, RCSB PdbImporter
Calculator Plugins nodes
Standardizer
Structure Checker
Text Extractor
Fragmenter, MolFragmenter
Screen nodes (except for MolSimilarity, MolSimilarity, Screen3D)
Multiple MolImporter, Multiple PdbImporter
Isoelectric Point
Molecular Dynamics
JChem Search, MolSearch
R-group Decomposition
Fragmenter
Database nodes
MolSimilarity
For KNIME 2.6.3 and JChem 5.11.3.0 (System requirement: KNIME 2.5.0 or later)
Marvin/JChem 5.11.3.0 are used.
MarvinSketch
pKa, Major Microspecies
LibraryMCS
For KNIME 2.6.0 and JChem 5.10.3.0 (System requirement: KNIME 2.5.0 or later)
JC4XL Reader
JC4XL Reader, JC4XL Writer
Join Reaction, MolExporter, Reactor, R-group Composition
For KNIME 2.6.0 and JChem 5.10.3.0 (System requirement: KNIME 2.5.0 or later)
Marvin/JChem 5.10.3.0 are used.
Shape Descriptor
Join Reaction
Marvin Renderer
MarvinSketch
MolExporter
Reactor
MolSearch
MolImporter
JC4XL Reader
JC4XL Writer
logP, logD
For KNIME 2.5.4 and JChem 5.9.3.0 (System requirement: KNIME 2.5.0 or later)
For KNIME 2.4.2 and JChem 5.9.3.0 (System requirement: KNIME 2.3.4 or later)
MolImporter, (also other nodes that have file path parameter)
JChem Cartridge
3D Alignment
We have also created JChem Extensions version 2.4.2.v0132.
All of features are same except for the sortable table feature of MarvinTable node.
For KNIME 2.5.4 and JChem 5.9.3.0 (System requirement: KNIME 2.5.0 or later)
For KNIME 2.4.2 and JChem 5.9.3.0 (System requirement: KNIME 2.3.4 or later)
Marvin/JChem 5.9.3.0 are used.
MolImporter
Support the common office document formats.
Add 'Add the input file name' option.
MolExporter
Add 'Encoding' option.
Support URL as file path to export structural file.
JC4XL Writer
pKa
R-group Decomposition
R-group Composition
Add 'Filter out duplicate structures on each rgroup set' option.
Add 'Add selected rgroup structures to all rgroup set' option.
JChem Cartridge
GUI has been improved.
Add 'Database Schema Browser'.
Add 'SQL Statement' which supports DML (SELECT, INSERT, UPDATE, DELETE) SQL statement with input data and variable.
Document Extractor / Text Extractor
Support the common office document formats.
Add 'Accept elements / generic names / ions' options.
ECFP/FCFP
Node name has been renamed.
Add 'Substructure' output type.
Reactor
MarvinSketch
Marvin Cell
Importer / Exporter
JC4XL Writer
The result sheet was grouped with the structure data sheet (hidden sheet).
The result file did not recalculate the formula (for rendering structure).
Chemical Fingerprint / Reaction Fingerprint
All nodes
We have also created JChem Extensions version 2.4.2.v0131.
All of features are same except for the sortable table feature of MarvinTable node.
For KNIME 2.5.1 and JChem 5.8.0.0 (System requirement: KNIME 2.5.0 or later)
For KNIME 2.4.2 and JChem 5.8.0.0 (System requirement: KNIME 2.3.4 or later)
Marvin/JChem 5.8.0.0 are used.
Markush Viewer
MolImporter, (also other nodes that have file path parameter)
JChemSearch
We have also created JChem Extensions version 2.4.2.v0129.
All of features are same except for the sortable table feature of MarvinTable node.
For KNIME 2.5.0 and JChem 5.7.0.0 (System requirement: KNIME 2.5.0 or later)
For KNIME 2.4.2 and JChem 5.7.0.0 (System requirement: KNIME 2.3.4 or later)
MolImporter, (also other nodes that have file path parameter)
We have also created JChem Extensions version 2.4.2.v0128.
All of features are same except for the sortable table feature of MarvinTable node.
For KNIME 2.5.0 and JChem 5.7.0.0 (System requirement: KNIME 2.5.0 or later)
Marvin/JChem 5.7.0.0 are used.
JC4XL Reader
JC4XL Writer
MolImporter, PdbImporter
MolConverter, Advanced MolConverter
Structure Checker
Document Extractor, Text Extractor
MarvinView
MarvinTable
MolExporter
JChem Manager, JChem Cartridge
LibraryMCS
For KNIME 2.4.1 and JChem 5.5.1.0 (System requirement: KNIME 2.3.4 or later)
Marvin/JChem 5.5.1.0 are used.
Split Reaction
Formula Search
JChem Cartridge, JChem Manager
MCES
Support matrix type output.
Output MCS Distance.
MolExporter
JChem Manager
Split Into Fragments
MarvinSpace
Marvin Renderer
All nodes
MrvConverter
MrvFromCmlConverter
MrvFromMol2Converter
MrvFromMolConverter
MrvFromPdbConverter
MrvFromRxnConverter
MrvFromSdfConverter
MrvFromSmilesConverter
MrvToCmlConverter
MrvToMol2Converter
MrvToMolConverter
MrvToPdbConverter
MrvToRxnConverter
MrvToSdfConverter
MrvToSmilesConverter
MrvToStringConverter
Use the 'MolConverter' node instead.
For KNIME 2.3.4 and JChem 5.4.1.1
Marvin/JChem 5.4.1.1 are used.
Node repository tree has been changed based on JChem/Marvin products.
Structure Checker
Predictor
Pharmacophore Fingerprint
ECFP
MCES
TextExtractor
Marvin Renderer
Support other structure format than MrvType.
Various options/preferences can be specified in Preference dialog of KNIME File > Preferences menu.
MolImporter, MolExporter
Performance improvements in importing/exporting.
Export image files.
Fuse Fragments
Add 'Fragments per molecule/No. of fuse molecules' options.
Add 'Arrange molecules in a 2D square lattice/Number of colums' options.
Calculator Plugins
JChemSearch, JChemUpdate, JChemDelete
JChemSearch, MolSearch
Performance improvements in structural searching.
Add 'Markush reduction according to the hit' option.
Add 'Allow duplication of the search result' option.
Add 'Add query data to the search result' option.
R-group Decomposition
Add 'Generate Markush output' option.
Add 'Process all hits' option.
Add 'Hit ordering' option.
Add 'Allow duplication of the search result' option.
Add 'Add query data to the search result' option.
R-group Composition
Document Extractor
MolSimilarity, RxnSimilarity
Add 'Descriptors' options.
Add 'Dissimilarity metric' options.
Chemical Fingerprint, ECFP, Pharmacophore Fingerprint, BCUT, Reaction Fingerprint
Reactor
All nodes
Reactor
Markush Enumeration
All nodes
MrvConverter
MrvFromCmlConverter
MrvFromMol2Converter
MrvFromMolConverter
MrvFromPdbConverter
MrvFromRxnConverter
MrvFromSdfConverter
MrvFromSmilesConverter
MrvToCmlConverter
MrvToMol2Converter
MrvToMolConverter
MrvToPdbConverter
MrvToRxnConverter
MrvToSdfConverter
MrvToSmilesConverter
MrvToStringConverter
Will be removed. Use the 'MolConverter' node instead.