Cactvs Toolkit Standard KNIME Node Summary

Name Version Date Description
BasicBrunsWatsonDemerit 1.0 Tue Jul 24 09:14:00 CEST 2018 Add Bruns/Watson demerits, computed from a structure column, and potentially filter rows on the demerit
BitvectorOps 1.7 Tue Jul 24 09:14:00 CEST 2018 Various handy bitvector operations
BitvectorSimilarity 1.0 Tue Jul 24 09:14:00 CEST 2018 A collection of standard bitvector similarity comparison operations. One of the compared bit vectors is stored in a row of the primary table, the second comparison value can either come from the same table (usually from a different column), or as a constant value from a single-row table on the optional port.
BrunsWatsonDemerit 1.2 Tue Jul 24 09:14:00 CEST 2018 Add Bruns/Watson demerits, computed from a structure column, and potentially filter rows on the demerit
BuggyBrunsWatsonDemerit 1.0 Tue Jul 24 09:14:00 CEST 2018 Add Bruns/Watson demerits, computed from a structure column, and potentially filter rows on the demerit
CanonicTautomer 1.3 Tue Jul 24 09:14:00 CEST 2018 Add canonic tautomer of structure, or replace structure with canonic tautomer
ChemistryDirectoryReader 1.6 Tue Jul 24 09:14:00 CEST 2018 Read all structure and reaction files of various formats in a directory, with automatic format detection and structure/reaction-level property extraction
ChemistryFileScanner 1.2 Tue Jul 24 09:15:00 CEST 2018 Scan a chemical structure or reaction file for records matching specific criteria, and load data from these records
ChemistryReader 1.9 Tue Jul 24 09:14:00 CEST 2018 Read structure and reaction files of various formats, with automatic format detection and structure/reaction-level property extraction
CurrencyConverter 1.1 Tue Jul 24 09:14:00 CEST 2018 Add a column with the value of an input column converted to a different currency, using current exchange rates from www.oanda.com
DebugCopy 1.0 Tue Jul 24 09:14:00 CEST 2018 Simply copy input port to output port, with an optional delay - primarily used for debugging
DiversitySet 1.0 Tue Jul 24 09:14:00 CEST 2018 Select diversity subset from a table with a bitvector column (usually a structure fingerprint), by computing Tanimoto similarity between their bitvectors
ExcelSaver 1.2 Tue Jul 24 09:14:00 CEST 2018 Save table as Excel data, optionally with structure image or OLE object
Fingerprints 1.1 Tue Jul 24 09:14:00 CEST 2018 Compute a user-configurable set of structure fingerprints
FormulaMatcher 1.0 Tue Jul 24 09:14:00 CEST 2018 Match a structure column against a Cactvs toolkit molecular formula expression
FragmentSplitter 1.2 Tue Jul 24 09:15:00 CEST 2018 Extract fragments from multi-molecule records
InternetLookup 1.3 Tue Jul 24 09:15:00 CEST 2018 Look up IDs and URLs of structures in a number of Internet-accessible databases
JCAMPSpectraReader 1.1 Tue Jul 24 09:15:00 CEST 2018 A node to read the most important JCAMP spectra types (NMR,IR,Raman,UV/VIS,MS) and optionally visualize the spectra
Layouter2D 1.1 Tue Jul 24 09:15:00 CEST 2018 Perform 2D structure layout, optionally with custom templates
MOLD2Descriptors 1.0 Tue Jul 24 09:15:00 CEST 2018 Compute the 777 NIH MOLD2 descriptors for a structure column
MatchedPairsFinder 1.2 Tue Jul 24 09:15:00 CEST 2018 Find matched molecular pairs or sets
MedChemStandards 1.0 Tue Jul 24 09:15:00 CEST 2018 Compute an adjustable set of standard MedChem properties
MolMerger 1.1 Tue Jul 24 09:15:00 CEST 2018 Merge molecules into ensembles or reactions
MurckoScaffold 1.0 Tue Jul 24 09:15:00 CEST 2018 Isolate various variants of Murcko scaffolds from an input structure
NameLookup 1.0 Tue Jul 24 09:15:00 CEST 2018 Look up compound names from Internet sources
PAINSFilter 1.0 Tue Jul 24 09:15:00 CEST 2018 Apply the original (not SMARTS approximations) SLN PAINS filters to a structure column
PubChemAssayFetcher 1.2 Tue Jul 24 09:15:00 CEST 2018 Fetch a PubChem assay, with an extra resolved structure column for cheminformatics processing
PubChemLookup 1.2 Tue Jul 24 09:15:00 CEST 2018 Look up various PubChem data items from a structure column
PubChemSimilarity 1.1 Tue Jul 24 09:15:00 CEST 2018 Apply the original PubChem similarity scoring algorithm with boosting to compare a test structure to a table column with structure data
PubChemStandardizer 1.2 Tue Jul 24 09:15:00 CEST 2018 Submit structures to PubChem standardization Web service
ReactionExtractor 1.2 Tue Jul 24 09:15:00 CEST 2018 Extract structures with specific reaction roles from reactions
ReactionLineDecoder 1.1 Tue Jul 24 09:15:00 CEST 2018 Decode many reaction line notations, as documented in the 'reaction create' command of the Cactvs toolkit.
ReactionWriter 1.0 Tue Jul 24 09:15:00 CEST 2018 Write reaction files in various formats
ScaffoldTree 1.0 Tue Jul 24 09:16:00 CEST 2018 Compute and/or render an Ertl Scaffold tree from structure data
SmartsViewer 1.0 Tue Jul 24 09:16:00 CEST 2018 Render SMARTS queries as PNG or SVG with user-configurable styles, via http://www.smartsview.de
SpectraRetrieval 1.9 Tue Jul 24 09:16:00 CEST 2018 Retrieve compound spectra from Internet sources
StructureConverter 1.0 Tue Jul 24 09:16:00 CEST 2018 Convert structure columns between the various KNIME cell formats. Converting to 3D target formats (PDB, MOL2) requires export of the structures to PubChem (enable in the RPC tab, or you get NULL cells).
StructureFragmentPatternFinder 1.3 Tue Jul 24 09:15:00 CEST 2018 Determine the fragment pattern(s) of structures according to several standard fragmentation schemes
StructureHashcoder 1.2 Tue Jul 24 09:15:00 CEST 2018 Compute and/or filter by structure hashcodes of the Cactvs toolkit
StructureLineDecoder 1.4 Tue Jul 24 09:16:00 CEST 2018 Decode many structure line notations, as documented in the 'ens create' command of the Cactvs toolkit. Decoding to 3D target formats (PDB, MOL2) requires export of the structures to PubChem (enable in the RPC tab, or you get NULL cells).
StructureRenderer 1.1 Tue Jul 24 09:16:00 CEST 2018 Render structures as PNG or SVG with user-configurable styles, such as highlighting atoms or bonds
StructureScrambler 1.3 Tue Jul 24 09:16:00 CEST 2018 Scramble atom and bonder ordering in structure, for checking order invariance
StructureTableComparator 1.0 Tue Jul 24 09:16:00 CEST 2018 Compare structures in two tables
StructureTouchup 1.2 Tue Jul 24 09:16:00 CEST 2018 Standard touchup operations for a structure (parent compound, hydrogen status, nitrogroup style, format conversion)
StructureWriter 1.0 Tue Jul 24 09:16:00 CEST 2018 Write structure files in various formats
SubstructureMatcher 1.1 Tue Jul 24 09:16:00 CEST 2018 Match a structure column against substructure(s)
TableExporter 1.2 Tue Jul 24 09:16:00 CEST 2018 Export tables in various formats, including some not supported by standard KNIME nodes
TableImporter 1.1 Tue Jul 24 09:16:00 CEST 2018 Import tables in various formats not supported by standard KNIME nodes
TautomerEnumerator 1.0 Tue Jul 24 09:16:00 CEST 2018 Enumerate a complete set of tautomers for a table with input structures
TautomerNetwork 1.0 Tue Jul 24 09:16:00 CEST 2018 Generate a tautomer network, using a network port as output
WetLabStandards 1.1 Tue Jul 24 09:14:00 CEST 2018 Compute an adjustable set of standard chemistry lab properties

Generated Sat Nov 10 09:48:32 CET 2018 for toolkit version 3.4.7.1