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MKCarter avatar MKCarter commented on May 19, 2024

OK, I have a fix for this. For M1 Macs you need to install Tensorflow from the source -
e.g. one of these https://drive.google.com/drive/folders/11cACNiynhi45br1aW3ub5oQ6SrDEQx4p
Now it works as expected, I think...

molecule_generation sample MODEL_DIR 10  
Loading a trained model from: MODEL_DIR/GNN_Edge_MLP_MoLeR__2022-02-24_07-16-23_best.pkl
2022-08-31 12:03:19,747 trace_dataset.py:44 INFO Initialising TraceDataset.
2022-08-31 12:03:19,748 trace_dataset.py:44 INFO Initialising TraceDataset.
2022-08-31 12:03:19,756 trace_dataset.py:44 INFO Initialising TraceDataset.
2022-08-31 12:03:19,764 trace_dataset.py:44 INFO Initialising TraceDataset.
2022-08-31 12:03:19,767 trace_dataset.py:44 INFO Initialising TraceDataset.
2022-08-31 12:03:19,775 trace_dataset.py:44 INFO Initialising TraceDataset.
O=C1C2=CC=C(C3=CC=CC=C3)C=C=C2OC2=CC=CC=C12
CC(=O)NC1=NC2=CC(OCC3=CC=CN(CC4=CC=C(Cl)C=C4)C3=O)=CC=C2N1
CCN1C(=O)C2=CC=CC=C2N=C1NC(C)C(=O)NCC(=O)N=[N+]=[N-]
CC(=O)N1CCCC1C1=NC2=CC=C(C(C)(C)CCCC(C)C)C=C2NC1=NC1=CC=C(O)C=C1
N=C(N)NCCCCOC1=CC=C(Br)C(Cl)=N1
O=C1C2=CC=C(C3=NN=CO3)C=C2N=CN1CC1=CC=C(C2=CC=CC=C2)C=C1
O=CCCCCCN1C=CC2=CC=CC=C21
CCOC(=O)C1=CC2=CC(CC(C)C)=CC=C2N=C1C1=CC=C(Br)C=C1
CC1=C(C#N)C=C(NC(=O)NC2CCCCC2)N1CC#N
CC1=CNN=C1NC(=O)COC1=CC=C(Cl)C=C1Cl

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kmaziarz avatar kmaziarz commented on May 19, 2024

Hey @MKCarter - indeed, tensorflow installation may differ on macs, and the output you got looks right (in fact, I'm getting exactly same molecules on Linux, so it's good that things are deterministic across platforms). I will mention this discrepancy in the README.

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