write.mol2 {bio3d}

Write MOL2 Format Coordinate File

Description

Write a Sybyl MOL2 file

Usage

write.mol2(mol, file = "R.mol2",  append = FALSE)

Arguments

mol

a MOL2 structure object obtained from read.mol2.

file

the output file name.

append

logical, if TRUE output is appended to the bottom of an existing file (used primarly for writing multi-model files).

Details

See examples for further details.

Value

Called for its effect.

Author(s)

Lars Skjaerven

References

Grant, B.J. et al. (2006) Bioinformatics 22, 2695–2696.

Examples

# Read MOL2 file
mol <- read.mol2( system.file("examples/aspirin.mol2", package="bio3d") )

# Trim away H-atoms
mol <- trim(mol, "noh")

# Write new MOL2 file
#write.mol2(mol)