read_chemdes: Read ChemDes
In jack-davison/chemdesr: Obtain Data from the ChemDes Platform
read_chemdes R Documentation
Read ChemDes
Description
This function scrapes chemical information from ChemDes, a
free web-based platform for the calculation of molecular descriptors and
fingerprints.
Usage
read_chemdes(smile, desc = "chemopy")
Arguments
smile
A simplified molecular-input line-entry system ("SMILES") string.
desc
The descriptors you wish to scrape. One of "Chemopy", "CDK", "RDKit", "Pybel", or "PaDEL" (not case sensitive).
Value
A "wide" tibble of chemical information, labelled with the SMILES string.
Author(s)
Jack Davison, jd1184@york.ac.uk
jack-davison/chemdesr documentation built on Sept. 24, 2022, 10:22 a.m.
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.
| read_chemdes | R Documentation |
Read ChemDes
Description
This function scrapes chemical information from ChemDes, a free web-based platform for the calculation of molecular descriptors and fingerprints.
Usage
read_chemdes(smile, desc = "chemopy")
Arguments
smile |
A simplified molecular-input line-entry system ("SMILES") string. |
desc |
The descriptors you wish to scrape. One of "Chemopy", "CDK", "RDKit", "Pybel", or "PaDEL" (not case sensitive). |
Value
A "wide" tibble of chemical information, labelled with the SMILES string.
Author(s)
Jack Davison, jd1184@york.ac.uk
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.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.