Comments (3)
Hi @jooewood I was not able to replicate the error message that you posted. I have updated the repo to include a model atom dictionary that includes phosphorus. Instead of --dataset zinc
, you should use --dataset zinc_phosphorus
when training/generating using DeepCoy. In addition, molecules must be prepared using zinc_phosphorus
rather than zinc
. See the README in the data
directory for more details. Hopefully this solves your issues.
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Hi @Auroraywood and apologies for the delay in responding to your query. Please could you let me know the error message produced during training?
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Hi, @fimrie , Here is the error message, My previous account @Auroraywood has forgot email, so I create a new one:
Exception has occurred: AlreadyExistsError
Resource
__per_step_3/gradients/while/add_11/Enter_grad/ArithmeticOptimizer/AddOpsRewrite_Add/tmp_var/N10tensorflow19TemporaryVariableOp6TmpVarE
[[{{node gradients/while/add_11/Enter_grad/ArithmeticOptimizer/AddOpsRewrite_Add/tmp_var}}]]
During handling of the above exception, another exception occurred:
File "/y/home/zdx/src/deepcoy/GGNN_DeepCoy.py", line 253, in run_epoch
result = self.sess.run(fetch_list, feed_dict=batch_data)
File "/y/home/zdx/src/deepcoy/GGNN_DeepCoy.py", line 285, in train
self.train_data, True)
File "/y/home/zdx/src/deepcoy/DeepCoy.py", line 1138, in <module>
model.train()
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Related Issues (8)
- error in creation of the conda env HOT 1
- Possible wrong version of tensorflow in DeepCoy-env.yml HOT 2
- Number of propertes problem HOT 2
- Range Error
- IndexError: index 28 is out of bounds for axis 1 with size 28 while generating the decoys HOT 2
- AttributeError: module 'tensorflow' has no attribute 'ConfigProto' HOT 2
- Upgrade to Python 3.10?
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