Write MOL2 Format Coordinate File
Write a Sybyl MOL2 file
write.mol2(mol, file = "R.mol2", append = FALSE)
mol |
a MOL2 structure object obtained from
|
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). |
See examples for further details.
Called for its effect.
Lars Skjaerven
Grant, B.J. et al. (2006) Bioinformatics 22, 2695–2696.
# 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)Please choose more modern alternatives, such as Google Chrome or Mozilla Firefox.