get.compound.substruct: Get compound information from substructure query smiles.
In abhik1368/rUniChEMBL: Accessing the ChEMBL and Unichem data.
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
get.cmp.substruct(mol)
Arguments
mol
: String representing smiles of the moelcule
Details
get.cmp.substruct
Examples
1
2
#get compounds by substructure
get.cmp.subsruct("CN(CCCN)c1cccc2ccccc12")
abhik1368/rUniChEMBL documentation built on May 10, 2019, 4:10 a.m.
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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 | get.cmp.substruct(mol)
|
Arguments
mol |
: String representing smiles of the moelcule |
Details
get.cmp.substruct
Examples
1 2 | #get compounds by substructure
get.cmp.subsruct("CN(CCCN)c1cccc2ccccc12")
|
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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