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mSorok / NaturalProductsOnline

Website code for COCONUT
https://coconut.naturalproducts.net/
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Problems with ligprep #94

Closed chelardo closed 2 years ago

chelardo commented 2 years ago

Hi,

I'm trying to preparate the NPs of COCONUT with ligprep to use in a Virtual Screening, but it takes so much time preparing this NPs in comparission with ZINC20 or Npatlas. So my question is there is anything that I can do for prepare the NPs in a faster way, or why it takes so much time?. In the image you can see that, when preparing the NPs of COCONUT, it use a lot of times the steps of ligprep índice .

Kohulan commented 2 years ago

Hello,

I would suggest this question you could ask the ligprep team. and it is not relevant here.