Write MOL2 Format Coordinate 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).

Examples

# 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'

 ..        0 atom(s) from 'string' selection 
 ..        0 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)

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