Calculates basic molecular properties like molecular formula, number of fragments, heavy atoms, carbon, heteroatoms, hydrogens, bonds, selected atoms and molecular weight.
Options
Popular Predecessors
- Molecule Type Cast4 %
- SDF Reader4 %
- RowID4 %
Column Rename4 %Read MDB4 %- RDKit From Molecule3 %
- RDKit To Molecule3 %
- Molecular Properties3 %
File Reader3 %RDKit Structure Normalizer3 %Read PDB2 %- Advanced MolConverter2 %
- Maestro Molecular Properties2 %
- Substructure Search2 %
- RDKit Descriptor Calculation2 %
- Geometrical Descriptors2 %
- OpenBabel2 %
- Molecule to CDK2 %
- GroupBy1 %
- Rank1 %
- Parallel Chunk End1 %
- RDKit Salt Stripper1 %
- Gaussian1 %
Read Maestro1 %- Molecule Properties1 %
- AutoQSAR Build Model1 %
- Renderer to Image1 %
- Smiles Directory Reader1 %
- Canonical SMILES1 %
- RDKit Adjust Query Properties1 %
Read MOE< 1 %- Concatenate< 1 %
String To Number< 1 %- SMARTS Query< 1 %
- RDKit Kekulizer< 1 %
- Duplicate Filter< 1 %
- Get Molecule From Clipboard< 1 %
Read ASCII< 1 %- Y-Scrambler< 1 %
- Speedy SMILES De-salt< 1 %
- Multiple MolImporter< 1 %
- MarvinSketch< 1 %
- MolConverter< 1 %
CSV Reader< 1 %- Auto-Binner< 1 %
- Column Combiner< 1 %
- Column Filter< 1 %
Joiner< 1 %- Partitioning< 1 %
- SDF Extractor< 1 %
- Math Formula< 1 %
Excel Reader (XLS)< 1 %- RDKit Canon SMILES< 1 %
- Sequence Properties< 1 %
- Canvas Molecular Descriptors< 1 %
- Principal Moment of Intertia (PMI)-Derived Properties< 1 %
- Reaction Fingerprint< 1 %
- Split Collection Column< 1 %
- Table Reader< 1 %
Loop End< 1 %- Molfile Reader< 1 %
- Mol2 Reader< 1 %
- MoSS MCSS Molecule Similarity< 1 %
- RDKit Molecule Extractor< 1 %
Views
- Summary
- Displays Runtime Information;
Workflows
Compound Filters for Drug DesignKNIME Hub- Medicinal_chemistry_filters_v0_21KNIME Hub
- MOE 02 - Fragment Based DesignKNIME Hub
Links
- No links available
Developers
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