Which file is used to delete graphs without contact pair? - Githubissues

vijaydwivedi75 / lrgb

Long Range Graph Benchmark, NeurIPS 2022 Track on D&B

MIT License

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Which file is used to delete graphs without contact pair? #9

Closed HB-pencil-zero closed 1 year ago

HB-pencil-zero commented 1 year ago

Hello , could you please tell me which file you use to delete those graphs without contact pair? Tansks for your kindness Best regards .

rampasek commented 1 year ago

Hi,

It is happening in the conversion process from SMILES to graph structures: https://github.com/rampasek/GraphGPS/blob/6305368446275f9d5f3736d44bf265214d4f9a9b/graphgps/loader/dataset/pcqm4mv2_contact.py#L416

https://github.com/rampasek/GraphGPS/blob/6305368446275f9d5f3736d44bf265214d4f9a9b/graphgps/loader/dataset/pcqm4mv2_contact.py#L370

Best, Ladislav