write_mol: Export a Chemical Structure in .mol Format.

In ropensci/webchem: Chemical Information from the Web

Export a Chemical Structure in .mol Format.

Description

Some webchem functions return character strings that contain a chemical structure in Mol format. This function exports a character string as a .mol file so it can be imported with other chemistry software.

Usage

write_mol(x, file = "")

Arguments

x	a character string of a chemical structure in mol format.
file	a character vector of file names

Examples

## Not run: 
# export Mol file
csid <- get_csid("bergapten")
mol3d <- cs_compinfo(csid$csid, field = "Mol3D")
write_mol(mol3d$mol3D, file = mol3d$id)

# export multiple Mol files
csids <- get_csid(c("bergapten", "xanthotoxin"))
mol3ds <- cs_compinfo(csids$csid, field = "Mol3D")
mapply(function(x, y) write_mol(x, y), x = mol3ds$mol3D, y = mol3ds$id)

## End(Not run)

ropensci/webchem documentation built on Feb. 23, 2024, 6:28 p.m.