===== Smiles to PNG batch conversion ===== ^Name | smi2png.py | ^OASA version | **0.12.1** and higher | ^Category | file conversion | ^Source | {{smi2png.py}} | ^Run as | ''smi2png.png [filenames]'' | This simple script takes all files given as arguments and converts them to the corresponding PNG bitmap files. It also generates an overview.html with all the results To run the script you just need to enter the following on the command line: ''python smi2png.py [filenames]'' Each smiles file is suposed to contain a single smiles code in the first line. This script has been tested with smiles files generated with OpenBabel. ----


#!/usr/bin/python

import sys, os
from oasa.cairo_out import cairo_out
from oasa.smiles import text_to_mol
from oasa.coords_generator import coords_generator


filenames = sys.argv[1:]

all_pngs = []
for smi_filename in filenames:
    if not smi_filename.endswith(".smi"):
        print "Skipping %s. Has not .smi extension." % smi_filename
        continue
    f = file(smi_filename)
    text = f.readline().split()[0]
    f.close()
    print text
    mol = text_to_mol(text)
    cg = coords_generator(35)
    cg.calculate_coords(mol, force=1)
    png_filename = smi_filename.replace(".smi", ".png")
    co = cairo_out()
    co.mol_to_cairo(mol, png_filename)
    all_pngs.append(png_filename)

# write some html
f = file("overview.html", "w")
print >> f, """
"""

for png_filename in all_pngs:
    print >> f, "
%(label)s" % {
        'file': png_filename,
        'label': png_filename[2:].split("/")[-2],
    }
print >> f, ""
f.close()