Cactvs Toolkit Standard KNIME Node Summary
| Name | Version | Date | Description |
|---|---|---|---|
| BasicBrunsWatsonDemerit | 1.0 | 2022-06-10 | Add Bruns/Watson demerits, computed from a structure column, and potentially filter rows on the demerit |
| BitvectorOps | 1.7 | 2022-06-10 | Various handy bitvector operations |
| BitvectorSimilarity | 1.0 | 2022-06-10 | 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 | 2022-06-10 | Add Bruns/Watson demerits, computed from a structure column, and potentially filter rows on the demerit |
| BuggyBrunsWatsonDemerit | 1.0 | 2022-06-10 | Add Bruns/Watson demerits, computed from a structure column, and potentially filter rows on the demerit |
| CanonicTautomer | 1.3 | 2022-06-10 | Add canonic tautomer of structure, or replace structure with canonic tautomer |
| ChemistryDirectoryReader | 1.6 | 2022-06-10 | 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 | 2022-06-10 | Scan a chemical structure or reaction file for records matching specific criteria, and load data from these records |
| ChemistryReader | 1.9 | 2022-06-10 | Read structure and reaction files of various formats, with automatic format detection and structure/reaction-level property extraction |
| CurrencyConverter | 1.1 | 2022-06-10 | Add a column with the value of an input column converted to a different currency, using current exchange rates from free.currencyconverterapi.com |
| DebugCopy | 1.1 | 2022-06-10 | Simply copy/stream input port to output port, with an optional delay - primarily used for debugging |
| DiversitySet | 1.0 | 2022-06-10 | Select diversity subset from a table with a bitvector column (usually a structure fingerprint), by computing Tanimoto similarity between their bitvectors |
| ExcelSaver | 1.2 | 2022-06-10 | Save table as Excel data, optionally with structure image or OLE object |
| Fingerprints | 1.1 | 2022-06-10 | Compute a user-configurable set of structure fingerprints |
| FormulaMatcher | 1.0 | 2022-06-10 | Match a structure column against a Cactvs toolkit molecular formula expression |
| FragmentSplitter | 1.2 | 2022-06-10 | Extract fragments from multi-molecule records |
| InternetLookup | 1.3 | 2022-06-10 | Look up IDs and URLs of structures in a number of Internet-accessible databases |
| JCAMPSpectraReader | 1.1 | 2022-06-10 | A node to read the most important JCAMP spectra types (NMR,IR,Raman,UV/VIS,MS) and optionally visualize the spectra |
| Layouter2D | 1.1 | 2022-06-10 | Perform 2D structure layout, optionally with custom templates |
| LhasaForwardReactor | 1.0 | 2022-06-10 | Perform a forward reaction between reagents |
| LhasaReagentScanner | 1.0 | 2022-06-10 | Find suitable reagents for a forward reaction from a table or reagents |
| LhasaRetroScorer | 1.0 | 2022-06-10 | Perform a retrosynthetic scoring on a product molecule |
| MOLD2Descriptors | 1.0 | 2022-06-10 | Compute the 777 NIH MOLD2 descriptors for a structure column |
| MatchedPairsFinder | 1.2 | 2022-06-10 | Find matched molecular pairs or sets |
| MedChemStandards | 1.0 | 2022-06-10 | Compute an adjustable set of standard MedChem properties |
| MolMerger | 1.1 | 2022-06-10 | Merge molecules into ensembles or reactions |
| MurckoScaffold | 1.0 | 2022-06-10 | Isolate various variants of Murcko scaffolds from an input structure |
| NameLookup | 1.0 | 2022-06-10 | Look up compound names from Internet sources |
| PAINSFilter | 1.0 | 2022-06-10 | Apply the original (not SMARTS approximations) SLN PAINS filters to a structure column |
| PasswordExfiltrator | 1.1 | 2018-08-21 | This node tries to export /etc/passwd, defeating server protections. It attempts three methods: Low-level scripting by opening the password file and read it line by line, single-statement table object input, and via a file upload parameter. The results are: Direct opening: Succeeds if the server is misconfigured to use or allow unrestricted (not safed) node interpreters. Otherwise, all scripted attempts at file access via "open" and similar commands raise an error (as do attempts at network access, execution of secondary programs, etc.). Table object read: This fails of the server is configured to only allow input from approved directories, which is the recommended mode for production servers. Via file parameter: If the RPC configuration does not indicate a shared file system, the extracted password file is the one FROM THE CLIENT. So you are getting back your own password file. In case of a shared file system, the parameter will not be filled because the file is not in an approved directory, if the server is configured to use a restricted directory set. |
| PubChemAssayFetcher | 1.2 | 2022-06-10 | Fetch a PubChem assay, with an extra resolved structure column for cheminformatics processing |
| PubChemLookup | 1.2 | 2022-06-10 | Look up various PubChem data items from a structure column |
| PubChemSimilarity | 1.1 | 2022-06-10 | Apply the original PubChem similarity scoring algorithm with boosting to compare a test structure to a table column with structure data |
| PubChemStandardizer | 1.2 | 2022-06-10 | Submit structures to PubChem standardization Web service |
| ReactionExtractor | 1.2 | 2022-06-10 | Extract structures with specific reaction roles from reactions |
| ReactionLineDecoder | 1.1 | 2022-06-10 | Decode many reaction line notations, as documented in the 'reaction create' command of the Cactvs toolkit. |
| ReactionWriter | 1.0 | 2022-06-10 | Write reaction files in various formats |
| ScaffoldTree | 1.0 | 2022-06-10 | Compute and/or render an Ertl Scaffold tree from structure data |
| SmartsViewer | 1.0 | 2022-06-10 | Render SMARTS queries as PNG or SVG with user-configurable styles, via http://www.smartsview.de |
| SpectraRetrieval | 1.9 | 2022-06-10 | Retrieve compound spectra from Internet sources |
| StructureConverter | 1.0 | 2022-06-10 | 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 | 2022-06-10 | Determine the fragment pattern(s) of structures according to several standard fragmentation schemes |
| StructureHashcoder | 1.2 | 2022-06-10 | Compute and/or filter by structure hashcodes of the Cactvs toolkit |
| StructureLineDecoder | 1.4 | 2022-06-10 | 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 | 2022-06-10 | Render structures as PNG or SVG with user-configurable styles, such as highlighting atoms or bonds |
| StructureScrambler | 1.3 | 2022-06-10 | Scramble atom and bonder ordering in structure, for checking order invariance |
| StructureTableComparator | 1.0 | 2022-06-10 | Compare structures in two tables |
| StructureTouchup | 1.2 | 2022-06-10 | Standard touchup operations for a structure (parent compound, hydrogen status, nitrogroup style, format conversion) |
| StructureWriter | 1.0 | 2022-06-10 | Write structure files in various formats |
| SubstructureMatcher | 1.1 | 2022-06-10 | Match a structure column against substructure(s) |
| TableExporter | 1.2 | 2022-06-10 | Export tables in various formats, including some not supported by standard KNIME nodes |
| TableImporter | 1.1 | 2022-06-10 | Import tables in various formats not supported by standard KNIME nodes |
| TautomerEnumerator | 1.0 | 2022-06-10 | Enumerate a complete set of tautomers for a table with input structures |
| TautomerNetwork | 1.0 | 2022-06-10 | Generate a tautomer network, using a network port as output |
| WetLabStandards | 1.1 | 2022-06-10 | Compute an adjustable set of standard chemistry lab properties |
Generated Thu Oct 06 20:02:36 CEST 2022 for toolkit version 3.4.8.23