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AssertionError: cxcalc bin path couldn't be detected, please specify the bin_path argument #1

Open pramodkp opened 1 year ago

pramodkp commented 1 year ago

Hey

I was trying to use this tool and set default_bin_paths as my cxcalc bin folder but I am getting error as following :

from cxcalc import CollectCalculator from cxcalc.contrib.lists import get_all_plugins smiles = "N1C2C=C(C=CC=2OC(C)C1=O)NC(COC1=CC=C(C(C)=C1)C)=O" calc = CollectCalculator(plugins=get_all_plugins()) Traceback (most recent call last): File "", line 1, in File "/home/cadd/Bioinfo/cxcalc-py/cxcalc/base.py", line 254, in init super(CollectMixin, self).init(*args, *kwargs) File "/home/cadd/Bioinfo/cxcalc-py/cxcalc/base.py", line 199, in init super(Calculator, self).init(args, **kwargs) File "/home/cadd/Bioinfo/cxcalc-py/cxcalc/base.py", line 41, in init raise AssertionError( AssertionError: cxcalc bin path couldn't be detected, please specify the bin_path argument

I have set default_bin_paths of base.py file as below default_bin_paths = [ '/home/pramod/opt/chemaxon/jchemsuite/bin/', '~/opt/chemaxon/jchemsuite/bin/', os.path.join( os.environ.get("VIRTUAL_ENV", "~"), "marvinbeans", "bin", "cxcalc" ) ] default_options = ""

flc commented 1 year ago

Try to init the calculator by passing the bin_path argument. Like this:

calc = CollectCalculator(plugins=get_all_plugins(), bin_path='/home/pramod/opt/chemaxon/jchemsuite/bin/cxcalc')