Created
June 7, 2009 18:44
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# Requires PyActiveResource (http://code.google.com/p/pyactiveresource/) | |
from pyactiveresource.activeresource import ActiveResource | |
registry_id = "16" # Replace this with your registry_id | |
password = "password" | |
user = "baoilleach@gmail.com" | |
site = "https://chemcaster.com/registries/$registry_id/" | |
class Structure(ActiveResource): | |
_site = site | |
_user = user | |
_password = password | |
def demo(): | |
name = "benzene" | |
molfile = "[NO NAME]\n CHEMWRIT 2D\nCreated with ChemWriter - http://metamolecular.com/chemwriter\n 6 6 0 0 0 0 0 0 0 0 0 V2000\n 5.0800 -5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9460 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8121 -5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8121 -4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9460 -3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0800 -4.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\nM END" | |
s = Structure({'name':name, 'molfile':molfile}, | |
{'registry_id': registry_id}) | |
success = s.save() | |
if not success: | |
raise Exception, "Didn't work!" | |
if __name__ == "__main__": | |
demo() |
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