Write MOL2 Format Coordinate File — write.mol2 • Bio3D

Write a Sybyl MOL2 file

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.

References

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

Author

Lars Skjaerven

Examples

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

# Trim away H-atoms
mol <- trim(mol, "noh")
#> 
#>  Summary of PDB generation:
#>  .. number of atoms in PDB determined by 'xyz'
#> 
#>  .. 00000000 atom(s) from 'string' selection 
#>  .. 00000000 atom(s) in final combined selection 
#> 
#>  .. number of atoms in PDB:  20 
#>  .. number of calphas in PDB: 0 
#>  .. number of residues in PDB: 1 
#> 

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