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chem

Cheminformatics-related routines

Enumerations

EnumerationDescription
Notation-
SKETCHER_MODE-

Classes

ClassDescription
SketcherMolecule sketcher that supports multiple dynamically initialized implementations.
SketcherBaseA common interface that all sketchers should implement

Variables

VariableDescription
CHEM_FILTER_ALIGN-
CHEM_FILTER_HIGHLIGHT-
currentSketcherType-
FILTER_KEY-
KEY-
SKETCHER_LOCAL_STORAGE-
STORAGE_NAME-

Functions

FunctionDescription
canvasMolRenders a molecule to canvas (using RdKit) TODO: should NOT be async See example:
checkSmiles-
convert-
descriptorsCalculates specified descriptors for the molecular column. See example: https://public.datagrok.ai/js/samples/domains/chem/descriptors
descriptorsTreeReturns available descriptors tree. See example: https://public.datagrok.ai/js/samples/domains/chem/descriptors
diversitySearchReturns the specified number of most diverse molecules in the column. See example: https://datagrok.ai/help/datagrok/solutions/domains/chem/#similarity-and-diversity-search
drawMolecule-
findSimilarComputes similarity scores for molecules in the input vector based on a preferred similarity score. See example: https://public.datagrok.ai/js/samples/domains/chem/similarity-scoring-sorted
getSimilaritiesComputes similarity scores for molecules in the input vector based on a preferred similarity score. See example: https://public.datagrok.ai/js/samples/domains/chem/similarity-scoring-scores
isMolBlock-
isSmarts-
mcsFinds Most Common Substructure in the specified column. See example: https://public.datagrok.ai/js/samples/domains/chem/mcs
rGroupPerforms R-group analysis. See example: https://public.datagrok.ai/js/samples/domains/chem/descriptors
searchSubstructureSearches for a molecular pattern in a given column, returning a bitset with hits. See example: https://public.datagrok.ai/js/samples/domains/chem/substructure-search-library
sketcherSketches Molecule sketcher.
smilesFromSmartsWarning-
svgMolRenders a molecule to SVG See example: https://public.datagrok.ai/js/samples/domains/chem/mol-rendering