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With the following code:
smiles_list = ['CN(C)CCN(C)C', 'NCCNCCN', 'CC1CNCC(C)N1']
with open(r'C:\Users\lzhu\Documents\AppData\CAG\descriptor_white_list_1.json', 'r') as f:
whitelist = json.load(f)
With the following code:
smiles_list = ['CN(C)CCN(C)C', 'NCCNCCN', 'CC1CNCC(C)N1']
with open(r'C:\Users\lzhu\Documents\AppData\CAG\descriptor_white_list_1.json', 'r') as f:
whitelist = json.load(f)
cag = CAG(smiles_list,
whitelist,
ph_values=[6, 7, 8],
command_dict={},
logfile=r'C:\Users\lzhu\Documents\AppData\CAG\cxcalc.log'
)
I got:
121 for ph_desc in self.whitelist['ph_descriptors']:
--> 122 self._add_command(ph_desc, self.ph_descriptors_dict,
123 postfix='', ph=3.0)
125 for ph in self.ph_values:
...
165 'Found {}'.format(descriptor, type(cmd)))
167 if ph:
168 self._command_dict[descriptor_key] += ['-H', str(ph)]
Exception: Command for descriptor avgpol should be listFound
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