[QUESTION]: How can I build a larger datasets than Enamine HTS?

coleygroup / molpal

active learning for accelerated high-throughput virtual screening

MIT License

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[QUESTION]: How can I build a larger datasets than Enamine HTS? #50

Open TH1052638958 opened 5 months ago

TH1052638958 commented 5 months ago

I want to build a larger datasets than Enamine HTS

I got the receptor from the PDBFixer and I try to get the score using the folowing code : 111 and I got the error: 2ab24dbcf6eeb0f1128e4af6b662777

I use the parameter as the articale served.Can you tell me how to get the same score as the Enamine HTS or just give me the code and receptor files you use?