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23 lines
554 B
Python
Executable File
23 lines
554 B
Python
Executable File
#!/usr/bin/env python
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from __future__ import print_function
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from rdkit import RDConfig
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import os, sys
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from rdkit import Chem
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from rdkit.Chem import Draw, AllChem
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suppl = Chem.SDMolSupplier()
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if sys.argv[1].endswith('.sdf'):
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suppl = Chem.SDMolSupplier(sys.argv[1])
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elif sys.argv[1].endswith('.smi'):
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suppl = Chem.SmilesMolSupplier(sys.argv[1])
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else:
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print('Need a file ending in .sdf or .smi')
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exit(1)
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for mol in suppl:
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print(mol.GetProp('_Name'))
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fn = mol.GetProp('_Name') + '.png'
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AllChem.Compute2DCoords(mol)
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Draw.MolToFile(mol, fn)
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