get.compound.substruct: Get compound information from substructure query smiles.

Description Usage Arguments Details Examples

Description

This function retrieves a dataframe of all compounds from ChEMBL database containing the substructure represented by the given Canonical SMILES and their chemical properties.

Usage

1

Arguments

mol

: String representing smiles of the moelcule

Details

get.cmp.substruct

Examples

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#get compounds by substructure
get.cmp.subsruct("CN(CCCN)c1cccc2ccccc12")

abhik1368/rUniChEMBL documentation built on May 10, 2019, 4:10 a.m.