Created
December 22, 2015 15:42
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Python Programme to get PDB file from Chemical name of Molecule
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| import cirpy | |
| import sys | |
| molecule = sys.argv[1] | |
| smiles_code = cirpy.resolve(molecule, 'smiles') | |
| print smiles_code | |
| pdbfile = cirpy.resolve(smiles_code, 'pdb') | |
| oname = ''.join(molecule.split()) | |
| file_output = open(oname + '.pdb', "w+") | |
| file_output.write(pdbfile) | |
| file_output.close() |
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