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zaixizhang / MGSSL

Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
Apache License 2.0
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Run failure(KeyError: 'C1=CSC(C2=NNN=N2)=C1') #11

Closed yuzhou2333 closed 1 year ago

yuzhou2333 commented 1 year ago

hi, when i run this pyhon file:!python pretrain_motif.py i find some SMILES are not in the clique.txt,how can i fix it and make it run successful?

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yuzhou2333 commented 1 year ago

the solution is above the closed issue

pearl-rabbit commented 1 year ago

Hello, how did you solve this problem?

yuzhou2333 commented 1 year ago

Hello, how did you solve this problem?

Thanks for your letter, it should be caused by the inconsistency of rdkit version, when installing 2020.9.1 May be helpful

coderabbittank commented 10 months ago

Hi, I can find the oldest version of rdkit 2020.09.5, can you provide the download address for 2020.9.1?

yuzhou2333 commented 10 months ago

Hi, I can find the oldest version of rdkit 2020.09.5, can you provide the download address for 2020.9.1?

u can just try the 2020.9.5, if there's a question,i'll refind the version,because it's too long time for me~~